![Alberto Roldan Martinez](https://profiles-cardiff.imgix.net/attachments/1528?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Dr Alberto Roldan Martinez
(he/him)
Senior Lecturer in Catalytic & Computational Chemistry
- Available for postgraduate supervision
Overview
Dr. Roldan is conducting research to better understand the surface processes that influence heterogeneous catalysis phenomena, which are closely related to environmental remediation and clean energy. To achieve this, his team is using various computational tools to simulate the physical and chemical properties of systems, as well as the reaction mechanisms. By utilizing micro-kinetic models, they can optimize catalyst structures and working conditions, improve yields, select the best catalyst, and control sintering effects. These crucial topics placed him as Catalysis Theme Leader in the Net Zero Innovation Institute at Cardiff University (https://www.cardiff.ac.uk/net-zero-innovation-institute/research).
Publication
2025
- Han, X. et al. 2025. Mesopore-augmented electrochemical CO2 reduction on nitrogen-doped carbon. Small 21(10), article number: 2406883. (10.1002/smll.202406883)
- Boucher, A., Beevers, C., Gauthier, B. and Roldan, A. 2025. Machine learning force field for optimization of isolated and supported transition metal particles. Journal of Chemical Theory and Computation 21(5), pp. 2626-2637. (10.1021/acs.jctc.4c01606)
2024
- Boruah, T., Ishizeki, R., Roldan, A., Melen, R. L. and Wirth, T. 2024. Flow electrosynthesis of phosphinamides and phosphoramidates through P–N coupling †. Green Chemistry 26(23), pp. 11722-11727. (10.1039/d4gc04450a)
- Islam, M. M., Catlow, C. R. A. and Roldan, A. 2024. Insights into catalytic oxidative reaction mechanisms of pentane on the Ru(0001) surface. Journal of Physical Chemistry C (10.1021/acs.jpcc.4c05735)
- Bellomi, S. et al. 2024. Probing the metal/oxide interface of IrCoCeOx in N2H4·H2O decomposition: an experimental and computational study. ACS Applied Materials & Interfaces 16(40), pp. 54897–54906. (10.1021/acsami.4c12306)
- Islam, M. M., Catlow, C. R. A. and Roldan Martinez, A. 2024. Mechanistic pathways for the dehydrogenation of alkanes on Pt(111) and Ru(0001) surfaces. ChemCatChem 16(11), article number: e202301386. (10.1002/cctc.202301386)
- Parker, L. A. et al. 2024. Investigating periodic table interpolation for the rational design of nanoalloy catalysts for green hydrogen production from ammonia decomposition. Catalysis Letters 154, pp. 1958-1969. (10.1007/s10562-023-04446-4)
- Galdeano-Ruano, C. et al. 2024. Developing and understanding Leaching-Resistant cobalt nanoparticles via N/P incorporation for liquid phase hydroformylation. Journal of Catalysis 431, article number: 115374. (10.1016/j.jcat.2024.115374)
- Lu, X. and Roldan Martinez, A. 2024. Ammonia cracking on single-atom catalysts: A mechanistic and microkinetic study. Applied Catalysis A: General 673, article number: 119589. (10.1016/j.apcata.2024.119589)
- Campisi, S. et al. 2024. Effects of alloying palladium with gold in furfural hydrogenation:An in situ ATR-IR spectroscopy and density functional theory study. Catalysis Communications 187, article number: 106894. (10.1016/j.catcom.2024.106894)
- Galdeano-Ruano, C. et al. 2024. Ultra-low metal loading rhodium phosphide electrode for efficient alkaline hydrogen evolution reaction. International Journal of Hydrogen Energy 51(Part A), pp. 1200-1216. (10.1016/j.ijhydene.2023.07.206)
- Zhang, P. et al. 2024. Tandem reactions on phase separated MnO2 and C to enhance formaldehyde conversion to hydrogen. International Journal of Hydrogen Energy 51(Part C), pp. 982-992. (10.1016/j.ijhydene.2023.10.281)
2023
- Morteo‐Flores, F., Quayle, M., Salom-Catala, A., Pera Titus, M. and Roldan Martinez, A. 2023. First‐principles microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces. ChemCatChem 15(24), article number: e202300671. (10.1002/cctc.202300671)
- Azizova, L. R. et al. 2023. The role of surface complexes in ketenes formation from fatty acids via pyrolysis over silica: from platform molecules to waste biomass. Journal of the American Chemical Society 145(49), pp. 26592-26610. (10.1021/jacs.3c06966)
- Sokolnicki, T. et al. 2023. Reactivity of a series of triaryl borates, B(OAr x) 3, in hydroboration catalysis. Dalton Transactions 52(44), pp. 16118-16122. (10.1039/d3dt03333c)
- Bellomi, S., Barlocco, I., Tumiati, S., Fumagalli, P., Dimitratos, N., Roldan, A. and Villa, A. 2023. Effect of oxygen functionalities on the hydrous hydrazine decomposition over carbonaceous materials. Dalton Transactions 52(43), pp. 15871-15877. (10.1039/D3DT02310A)
- Tomer, A. et al. 2023. Enhanced production and control of liquid alkanes in the hydrogenolysis of polypropylene over shaped Ru/CeO2 catalysts. Applied Catalysis A: General 666, article number: 119431. (10.1016/j.apcata.2023.119431)
- Vázquez-Parga, D., Jurado, A., Roldan, A. and Viñes, F. 2023. A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces. Applied Surface Science 618, article number: 156581. (10.1016/j.apsusc.2023.156581)
- Alharbi, M., van Ingen, Y., Roldan Martinez, A., Kaehler, T. and Melen, R. 2023. Synthesis and Lewis acidity of fluorinated triaryl borates. Dalton Transactions 52(6), pp. 1820-1825. (10.1039/D2DT04095F)
- Boucher, A., Jones, G. and Roldan Martinez, A. 2023. Toward a new definition of surface energy for late transition metals. Physical Chemistry Chemical Physics 25(3), pp. 1977-1986. (10.1039/D2CP04024G)
- Bellomi, S. et al. 2023. Enhanced stability of sub-nanometric Iridium decorated graphitic carbon nitride for H2 production upon hydrous hydrazine decomposition. Physical Chemistry Chemical Physics 25(2), pp. 1081-1095. (10.1039/D2CP04387D)
- Beevers, C., Francis, S. and Roldan, A. 2023. Symmetry analysis of irregular objects. Journal of Mathematical Chemistry (10.1007/s10910-022-01423-x)
2022
- Wang, L. et al. 2022. Artificial formate oxidase reactivity with nano-palladium embedded in intrinsically microporous polyamine (Pd@PIM-EA-TB) driving the H2O2 – 3,5,3′,5′-tetramethylbenzidine (TMB) colour reaction. Journal of Catalysis 416, pp. 253-266. (10.1016/j.jcat.2022.11.015)
- Li, S. et al. 2022. p-block indium single-atom catalyst with low-coordinated In–N motif for enhanced electrochemical CO2 reduction. ACS Catalysis 12(12), pp. 7386–7395. (10.1021/acscatal.2c01805)
- Morteo Flores, F. and Roldan Martinez, A. 2022. Mechanisms and trends of guaiacol hydrodeoxygenation on transition metal catalysts. Frontiers in Catalysis 2, article number: 861364. (10.3389/fctls.2022.861364)
- Agrawal, K., Roldan, A., Kishore, N. and Logsdail, A. J. 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6, pp. 197-208. (10.1016/j.cattod.2021.04.011)
- Agrawal, K., Roldan, A., Kishore, N. and Logsdail, A. J. 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12(3), pp. 843-854. (10.1039/D1CY01273H)
- Barlocco, I., Bellomi, S., Tumiati, S., Fumagalli, P., Dimitratos, N., Roldan, A. and Villa, A. 2022. Selective decomposition of hydrazine over metal free carbonaceous materials. Physical Chemistry Chemical Physics 24(5), pp. 3017-3029. (10.1039/D1CP05179B)
- Francis, S., Boucher, A., Jones, G. and Roldan, A. 2022. Ostwald ripening microkinetic simulation of Au clusters on MgO(0 0 1). Applied Surface Science 572, article number: 151317. (10.1016/j.apsusc.2021.151317)
- Arrigo, R. et al. 2022. Dynamics at polarized carbon dioxide-iron oxyhydroxide interfaces unveil the origin of multicarbon product formation. ACS Catalysis 12, pp. 411-430. (10.1021/acscatal.1c04296)
2021
- Barlocco, I. et al. 2021. Enhancing activity, selectivity and stability of palladium catalysts in formic acid decomposition: Effect of support functionalization. Catalysis Today 382, pp. 61-70. (10.1016/j.cattod.2021.07.005)
- Li, D. et al. 2021. How to go beyond C1 products with electrochemical reduction of CO2. Sustainable Energy & Fuels 5(23), pp. 5893--5914. (10.1039/D1SE00861G)
- Li, S. et al. 2021. Low-valence Znδ+ (0<2) single-atom material as highly efficient electrocatalyst for CO2 reduction. Angewandte Chemie International Edition 60, pp. 22826–22832. (10.1002/anie.202107550)
- Villa, A. et al. 2021. Disclosing the role of gold on palladium - gold alloyed supported catalysts in formic acid decomposition. ChemCatChem 13(9), pp. 4210-4222. (10.1002/cctc.202100886)
- Lu, X., Zhang, J., Chen, W. and Roldan, A. 2021. Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces. Nanoscale Advances 3(6), pp. 1624-1632. (10.1039/D1NA00015B)
- Guadix-Montero, S. et al. 2021. Controlling the selectivity of supported Ru nanoparticles during glycerol hydrogenolysis: C−O vs C−C cleavage. ChemCatChem 13(6), pp. 1595-1606. (10.1002/cctc.202001881)
- Fang, H., Chen, W., Wu, L., Zhao, P., Roldan Martinez, A. and Yuan, Y. 2021. Stable and antisintering tungsten carbides with controllable active phase for selective cleavage of aryl ether C-O bonds. ACS Applied Materials and Interfaces 13(7), pp. 8274-8284. (10.1021/acsami.0c19599)
2020
- Morteo Flores, F., Engel, J. and Roldan Martinez, A. 2020. Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378(2176), article number: 20200056. (10.1098/rsta.2020.0056)
- Meenakshisundaram, S. et al. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120(8), pp. 3890-3938. (10.1021/acs.chemrev.9b00662)
- Valera Medina, A. and Roldan, A. 2020. Ammonia from steelworks. In: Inamuddin, ., Boddula, R. and Asiri, A. eds. Sustainable Ammonia Production. Green Energy and Technology Springer, pp. 69-80., (10.1007/978-3-030-35106-9_4)
2019
- Zivkovic, A., Roldan Martinez, A. and de Leeuw, N. H. 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3(11), article number: 115202. (10.1103/PhysRevMaterials.3.115202)
- Engel, J., Francis, S. and Roldan Martinez, A. 2019. The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study. Physical Chemistry Chemical Physics(35), pp. 19011-19025., article number: 21. (10.1039/C9CP03066B)
- Nowicka, E. et al. 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20(1), pp. 367-378. (10.1080/14686996.2019.1598237)
- Hernandez Tamargo, C., Roldan Martinez, A. and de Leeuw, N. H. 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123(13), article number: 7604. (10.1021/acs.jpcc.8b02455)
- Silveri, F., Quesne, M. G., Roldan Martinez, A., De Leeuw, N. H. and Catlow, C. R. A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21(10), pp. 5335-5343. (10.1039/C8CP05975F)
- Živkovic, A., Roldan Martinez, A. and De Leeuw, N. H. 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99(3), article number: 35154. (10.1103/PhysRevB.99.035154)
- Roldan Martinez, A. and de Leeuw, N. H. 2019. A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. Physical Chemistry Chemical Physics (10.1039/C8CP06371K)
- Fang, H. et al. 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369, pp. 283-295. (10.1016/j.jcat.2018.11.020)
- Quesne, M. G., Roldan Martinez, A., de Leeuw, N. H. and Catlow, C. R. A. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21(20), pp. 10750-10750. (10.1039/C9CP00924H)
2018
- Sanchez Trujillo, F. J. et al. 2018. Hydrogen production from formic acid decomposition in the liquid phase using Pd nanoparticles supported on CNFs with different surface properties. Sustainable Energy and Fuels 2(12), pp. 2705-2716. (10.1039/C8SE00338F)
- Essadek, A. C., Roldan Martinez, A., Aparicio-Anglès, X. and De Leeuw, N. H. 2018. CO2 and H2 adsorption and reaction at Nin/YSZ(111) interfaces: a density functional theory study. Journal of Physical Chemistry C 122(34), pp. 19463-19472. (10.1021/acs.jpcc.8b03488)
- Santos Carballal, D., Posada-Pérez, S., Terranova, U., Roldan Martinez, A., Illas, F. and De Leeuw, N. 2018. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics 20(31), pp. 20439-20446. (10.1039/C8CP03430C)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. H. 2018. Stability and mobility of supported Nin (n = 1-10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study. Faraday Discussions 208, pp. 87-104. (10.1039/C7FD00217C)
- Roldan Martinez, A. 2018. Frontiers in first principles modelling of electrochemical simulations. Current Opinion in Electrochemistry 10, pp. 1-6. (10.1016/j.coelec.2018.03.013)
- Zakaria, S. N. A. et al. 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials and Interfaces 10(38), pp. 32078-32085. (10.1021/acsami.8b08612)
- Sanchez Trujillo, F. J. et al. 2018. Investigation of the catalytic performance of Pd/CNFs for hydrogen evolution from additive-free formic acid decomposition. C 4(2), pp. -., article number: 26. (10.3390/c4020026)
- Sanchez Trujillo, F. J., Motta, D., Roldan Martinez, A., Hammond, C., Villa, A. and Dimitratos, N. 2018. Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: experimental and DFT studies. Topics in Catalysis 61(3-4), pp. 254-266. (10.1007/s11244-018-0894-5)
- Quesne, M., Roldan Martinez, A., De Leeuw, N. and Catlow, C. R. A. 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20, pp. 6905-6916. (10.1039/C7CP06336A)
- Santos-Carballal, D., Roldan Martinez, A., Dzade, N. Y. and De Leeuw, N. H. 2018. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376(2110), article number: 20170065. (10.1098/rsta.2017.0065)
2017
- Hernandez-Tamargo, C. E., Roldan Martinez, A., Ngoepe, P. E. and De Leeuw, N. 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147(7), article number: 74701. (10.1063/1.4998296)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and De Leeuw, N. 2017. Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol. Molecular Catalysis 433, pp. 334-345. (10.1016/j.mcat.2016.12.020)
- Niemantsverdriet, H. et al. 2017. Catalysis for fuels: general discussion. Faraday Discussions 197, pp. 165-205. (10.1039/C7FD90010D)
- Roldan Martinez, A. and De Leeuw, N. 2017. A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface. Physical Chemistry Chemical Physics 19, pp. 12045-12055. (10.1039/C6CP07371A)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 2017. Density functional theory study of Ni clusters supported on the ZrO2 (111) surface. Fuel Cells 17(2), pp. 125-131. (10.1002/fuce.201600044)
- Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. H. 2017. Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study. Environmental Science & Technology 51(6), pp. 3461-3470. (10.1021/acs.est.7b00107)
- Tafreshi, S. S., Roldan Martinez, A. and De Leeuw, N. H. 2017. Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. Faraday Discussions 197, pp. 41-57. (10.1039/C6FD00186F)
- Fang, H., Zheng, J., Luo, X., Du, J., Roldan Martinez, A., Leoni, S. and Yuan, Y. 2017. Product tunable behavior of carbon nanotubes-supported Ni?Fe catalysts for guaiacol hydrodeoxygenation. Applied Catalysis A: General 529, pp. 20-31. (10.1016/j.apcata.2016.10.011)
- Roldan Martinez, A. and De Leeuw, N. H. 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197, pp. 325-336. (10.1039/C6FD00224B)
2016
- Ontaneda, J., Nicklin, R. E. J., Cornish, A., Roldan Martinez, A., Grau-Crespo, R. and Held, G. 2016. Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and Theory. Journal of Physical Chemistry C 120(48), pp. 27490-27499. (10.1021/acs.jpcc.6b10023)
- Dzade, N., Roldan Martinez, A. and De Leeuw, N. 2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120(38), pp. 21441-21450. (10.1021/acs.jpcc.6b06122)
- Dzade, N., Roldan Martinez, A. and De Leeuw, N. 2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18(47), pp. 32007-32020. (10.1039/C6CP05913A)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and De Leeuw, N. H. 2016. DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI. Journal of Physical Chemistry C 120(34), pp. 19097-19106. (10.1021/acs.jpcc.6b03448)
- Mishra, A. K., Roldan Martinez, A. and De Leeuw, N. 2016. A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. Journal of Chemical Physics 145(4), article number: 44709. (10.1063/1.4958804)
- Roldan Martinez, A. and de Leeuw, N. H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188, pp. 161-180. (10.1039/C5FD00186B)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 2016. Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfaces. Surface Science 653, pp. 153-162. (10.1016/j.susc.2016.06.008)
- Fischer, N., Manyar, H. G. and Roldan Martinez, A. 2016. Highlights from Faraday discussion: designing new heterogeneous catalysts, London, UK, April 2016. Chemical Communications 52(54), pp. 8335-8341. (10.1039/C6CC90273A)
- Dzade, N., Roldan Martinez, A. and de Leeuw, N. 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144(17), article number: 174704. (10.1063/1.4947588)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and de Leeuw, N. H. 2016. A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets. Journal of Solid State Chemistry 237, pp. 192-203. (10.1016/j.jssc.2016.02.006)
- Roldan Martinez, A. and de Leeuw, N. 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472(2188), article number: 20160080. (10.1098/rspa.2016.0080)
- Santos Carballal, D., Roldan Martinez, A. and de Leeuw, N. 2016. Early oxidation processes on the Greigite Fe₃S₄(001) surface by water: A density functional theory study. The Journal of Physical Chemistry C 120(16), pp. 8616-8629. (10.1021/acs.jpcc.6b00216)
- Peveler, W. J., Roldan, A., Hollingsworth, N., Porter, M. J. and Parkin, I. P. 2016. Multichannel detection and differentiation of explosives with a quantum dot array. ACS Nano 10(1), pp. 1139-1146. (10.1021/acsnano.5b06433)
- Mishra, A. K., Roldan Martinez, A. and de Leeuw, N. H. 2016. CuO surfaces and CO2 activation: a dispersion-corrected DFT plus U Study. Journal of Physical Chemistry C 120(4), pp. 2198-2214. (10.1021/acs.jpcc.5b10431)
2015
- Dzade, N. Y., Roldan Martinez, A. and de Leeuw, N. H. 2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143(9), article number: 94703. (10.1063/1.4929470)
- Tafreshi, S., Roldan Martinez, A. and de Leeuw, N. H. 2015. Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17(33), pp. 21533-21546. (10.1039/c5cp03204k)
- Tafreshi, S., Roldan Martinez, A. and de Leeuw, N. H. 2015. Hydrazine network on Cu(111) surface: A Density Functional Theory approach. Surface Science 637-8, pp. 140-148. (10.1016/j.susc.2015.04.001)
- Roldan, A. et al. 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51(35), pp. 7501-7504. (10.1039/C5CC02078F)
- Cadi-Essadek, A., Roldan Martinez, A. and de Leeuw, N. H. 2015. Ni deposition on yttria-stabilized ZrO2(111) surfaces: A density functional theory study. Journal of Physical Chemistry C 119(2), pp. 6581-6591. (10.1021/jp512594j)
2014
- Tafreshi, S. S., Roldan Martinez, A. and de Leeuw, N. H. 2014. Density functional theory study of the adsorption of hydrazine on the perfect and defective Copper (100), (110), and (111) surfaces. Journal of Physical Chemistry C 118(45), pp. 26103-26114. (10.1021/jp5078664)
- Hollingsworth, N. et al. 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26(21), pp. 6281-6292. (10.1021/cm503174z)
- Asara, G. G., Roldan Martinez, A., Ricart, J. M., Rodriguez, J. A., Illas, F. and de Leeuw, N. H. 2014. New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations. Journal of Physical Chemistry C 118(33), pp. 19224-19231. (10.1021/jp505847g)
- Tafreshi, S. S., Roldan Martinez, A., Dzade, N. and de Leeuw, N. H. 2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622, pp. 1-8. (10.1016/j.susc.2013.11.013)
- Haider, S., Roldan Martinez, A. and de Leeuw, N. H. 2014. Catalytic dissociation of water on the (001), (011), and (111) surfaces of violarite, FeNi2S4: A DFT-D2 Study. Journal of Physical Chemistry C 118(4), pp. 1958-1967. (10.1021/jp409522q)
- Dzade, N., Roldan Martinez, A. and de Leeuw, N. 2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4(1), pp. 89-115. (10.3390/min4010089)
2013
- Irrera, S., Roldan Martinez, A., Portalone, G. and de Leeuw, N. H. 2013. The role of hydrogen bonding and proton transfer in the formation of uracil networks on the gold (100) surface: a density functional theory approach. Journal of Physical Chemistry C 117(8), pp. 3949-3957. (10.1021/jp3094353)
- Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. H. 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139(12), article number: 124708. (10.1063/1.4822040)
2011
- Roldan Martinez, A., Illas, F., Tarakeshwar, P. and Mujica, V. 2011. Stability and quenching of plasmon resonance absorption in magnetic gold nanoparticles. The Journal of Physical Chemistry Letters 2(23), pp. 2996-3001. (10.1021/jz201326k)
- Roldan Martinez, A., Ricart, J. M. and Illas, F. 2011. Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. Theoretical Chemistry Accounts 128(4-6), pp. 675-681. (10.1007/s00214-010-0806-7)
2010
- Roldan Martinez, A., Manel Ricart, J., Illas, F. and Pacchioni, G. 2010. O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces. Journal of Physical Chemistry C 114(40), pp. 16973-16978. (10.1021/jp1017357)
- de la Pena O'Shea, V. A., Moreira, I. d. P. R., Roldan Martinez, A. and Illas, F. 2010. Electronic and magnetic structure of bulk cobalt: The alpha, beta, and epsilon-phases from density functional theory calculations. Journal of Chemical Physics 133(2), article number: 24701. (10.1063/1.3458691)
- Roldan Martinez, A., Boronat, M., Corma, A. and Illas, F. 2010. Theoretical confirmation of the enhanced facility to increase oxygen vacancy concentration in TiO2 by iron doping. Journal of Physical Chemistry C 114(14), pp. 6511-6517. (10.1021/jp911851h)
- Roldan Martinez, A., Novell, G., Ricart, J. M. and Illas, F. 2010. Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated Au nanoparticles from density functional calculations and microkinetics models. Journal of Physical Chemistry C 114(11), pp. 5101-5106. (10.1021/jp911283j)
- Roldan Martinez, A., Manel Ricart, J., Illas, F. and Pacchioni, G. 2010. O-2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 12(36), pp. 10723-10729. (10.1039/C004110F)
2009
- Roldan Martinez, A., Torres, D., Ricart, J. M. and Illas, F. 2009. On the effectiveness of partial oxidation of propylene by gold: A density functional theory study. Journal of Molecular Catalysis A: Chemical 306(1-2), pp. 6-10. (10.1016/j.molcata.2009.02.013)
- Roldan Martinez, A., Manel Ricart, J. and Illas, F. 2009. Influence of the exchange-correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles. Theoretical Chemistry Accounts 123(1-2), pp. 119-126. (10.1007/s00214-009-0540-1)
- Roldan Martinez, A., Gonzalez, S., Ricart, J. M. and Illas, F. 2009. Critical size for O-2 dissociation by Au nanoparticles. ChemPhysChem 10(2), pp. 348-351. (10.1002/cphc.200800702)
- Roldan Martinez, A., Ricart, J. M. and Illas, F. 2009. Growth and properties of Au nanowires. Molecular Simulation 35(12-13), pp. 1051-1056. (10.1080/08927020902902775)
2008
- Roldan Martinez, A., Torres, D., Ricart, J. M. and Illas, F. 2008. The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation. Surface Science 602(15), pp. 2639-2642. (10.1016/j.susc.2008.06.014)
- Roldan Martinez, A., Vines, F., Illas, F., Ricart, J. M. and Neyman, K. M. 2008. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk. Theoretical Chemistry Accounts 120(4-6), pp. 565-573. (10.1007/s00214-008-0423-x)
Articles
- Han, X. et al. 2025. Mesopore-augmented electrochemical CO2 reduction on nitrogen-doped carbon. Small 21(10), article number: 2406883. (10.1002/smll.202406883)
- Boucher, A., Beevers, C., Gauthier, B. and Roldan, A. 2025. Machine learning force field for optimization of isolated and supported transition metal particles. Journal of Chemical Theory and Computation 21(5), pp. 2626-2637. (10.1021/acs.jctc.4c01606)
- Boruah, T., Ishizeki, R., Roldan, A., Melen, R. L. and Wirth, T. 2024. Flow electrosynthesis of phosphinamides and phosphoramidates through P–N coupling †. Green Chemistry 26(23), pp. 11722-11727. (10.1039/d4gc04450a)
- Islam, M. M., Catlow, C. R. A. and Roldan, A. 2024. Insights into catalytic oxidative reaction mechanisms of pentane on the Ru(0001) surface. Journal of Physical Chemistry C (10.1021/acs.jpcc.4c05735)
- Bellomi, S. et al. 2024. Probing the metal/oxide interface of IrCoCeOx in N2H4·H2O decomposition: an experimental and computational study. ACS Applied Materials & Interfaces 16(40), pp. 54897–54906. (10.1021/acsami.4c12306)
- Islam, M. M., Catlow, C. R. A. and Roldan Martinez, A. 2024. Mechanistic pathways for the dehydrogenation of alkanes on Pt(111) and Ru(0001) surfaces. ChemCatChem 16(11), article number: e202301386. (10.1002/cctc.202301386)
- Parker, L. A. et al. 2024. Investigating periodic table interpolation for the rational design of nanoalloy catalysts for green hydrogen production from ammonia decomposition. Catalysis Letters 154, pp. 1958-1969. (10.1007/s10562-023-04446-4)
- Galdeano-Ruano, C. et al. 2024. Developing and understanding Leaching-Resistant cobalt nanoparticles via N/P incorporation for liquid phase hydroformylation. Journal of Catalysis 431, article number: 115374. (10.1016/j.jcat.2024.115374)
- Lu, X. and Roldan Martinez, A. 2024. Ammonia cracking on single-atom catalysts: A mechanistic and microkinetic study. Applied Catalysis A: General 673, article number: 119589. (10.1016/j.apcata.2024.119589)
- Campisi, S. et al. 2024. Effects of alloying palladium with gold in furfural hydrogenation:An in situ ATR-IR spectroscopy and density functional theory study. Catalysis Communications 187, article number: 106894. (10.1016/j.catcom.2024.106894)
- Galdeano-Ruano, C. et al. 2024. Ultra-low metal loading rhodium phosphide electrode for efficient alkaline hydrogen evolution reaction. International Journal of Hydrogen Energy 51(Part A), pp. 1200-1216. (10.1016/j.ijhydene.2023.07.206)
- Zhang, P. et al. 2024. Tandem reactions on phase separated MnO2 and C to enhance formaldehyde conversion to hydrogen. International Journal of Hydrogen Energy 51(Part C), pp. 982-992. (10.1016/j.ijhydene.2023.10.281)
- Morteo‐Flores, F., Quayle, M., Salom-Catala, A., Pera Titus, M. and Roldan Martinez, A. 2023. First‐principles microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces. ChemCatChem 15(24), article number: e202300671. (10.1002/cctc.202300671)
- Azizova, L. R. et al. 2023. The role of surface complexes in ketenes formation from fatty acids via pyrolysis over silica: from platform molecules to waste biomass. Journal of the American Chemical Society 145(49), pp. 26592-26610. (10.1021/jacs.3c06966)
- Sokolnicki, T. et al. 2023. Reactivity of a series of triaryl borates, B(OAr x) 3, in hydroboration catalysis. Dalton Transactions 52(44), pp. 16118-16122. (10.1039/d3dt03333c)
- Bellomi, S., Barlocco, I., Tumiati, S., Fumagalli, P., Dimitratos, N., Roldan, A. and Villa, A. 2023. Effect of oxygen functionalities on the hydrous hydrazine decomposition over carbonaceous materials. Dalton Transactions 52(43), pp. 15871-15877. (10.1039/D3DT02310A)
- Tomer, A. et al. 2023. Enhanced production and control of liquid alkanes in the hydrogenolysis of polypropylene over shaped Ru/CeO2 catalysts. Applied Catalysis A: General 666, article number: 119431. (10.1016/j.apcata.2023.119431)
- Vázquez-Parga, D., Jurado, A., Roldan, A. and Viñes, F. 2023. A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces. Applied Surface Science 618, article number: 156581. (10.1016/j.apsusc.2023.156581)
- Alharbi, M., van Ingen, Y., Roldan Martinez, A., Kaehler, T. and Melen, R. 2023. Synthesis and Lewis acidity of fluorinated triaryl borates. Dalton Transactions 52(6), pp. 1820-1825. (10.1039/D2DT04095F)
- Boucher, A., Jones, G. and Roldan Martinez, A. 2023. Toward a new definition of surface energy for late transition metals. Physical Chemistry Chemical Physics 25(3), pp. 1977-1986. (10.1039/D2CP04024G)
- Bellomi, S. et al. 2023. Enhanced stability of sub-nanometric Iridium decorated graphitic carbon nitride for H2 production upon hydrous hydrazine decomposition. Physical Chemistry Chemical Physics 25(2), pp. 1081-1095. (10.1039/D2CP04387D)
- Beevers, C., Francis, S. and Roldan, A. 2023. Symmetry analysis of irregular objects. Journal of Mathematical Chemistry (10.1007/s10910-022-01423-x)
- Wang, L. et al. 2022. Artificial formate oxidase reactivity with nano-palladium embedded in intrinsically microporous polyamine (Pd@PIM-EA-TB) driving the H2O2 – 3,5,3′,5′-tetramethylbenzidine (TMB) colour reaction. Journal of Catalysis 416, pp. 253-266. (10.1016/j.jcat.2022.11.015)
- Li, S. et al. 2022. p-block indium single-atom catalyst with low-coordinated In–N motif for enhanced electrochemical CO2 reduction. ACS Catalysis 12(12), pp. 7386–7395. (10.1021/acscatal.2c01805)
- Morteo Flores, F. and Roldan Martinez, A. 2022. Mechanisms and trends of guaiacol hydrodeoxygenation on transition metal catalysts. Frontiers in Catalysis 2, article number: 861364. (10.3389/fctls.2022.861364)
- Agrawal, K., Roldan, A., Kishore, N. and Logsdail, A. J. 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6, pp. 197-208. (10.1016/j.cattod.2021.04.011)
- Agrawal, K., Roldan, A., Kishore, N. and Logsdail, A. J. 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12(3), pp. 843-854. (10.1039/D1CY01273H)
- Barlocco, I., Bellomi, S., Tumiati, S., Fumagalli, P., Dimitratos, N., Roldan, A. and Villa, A. 2022. Selective decomposition of hydrazine over metal free carbonaceous materials. Physical Chemistry Chemical Physics 24(5), pp. 3017-3029. (10.1039/D1CP05179B)
- Francis, S., Boucher, A., Jones, G. and Roldan, A. 2022. Ostwald ripening microkinetic simulation of Au clusters on MgO(0 0 1). Applied Surface Science 572, article number: 151317. (10.1016/j.apsusc.2021.151317)
- Arrigo, R. et al. 2022. Dynamics at polarized carbon dioxide-iron oxyhydroxide interfaces unveil the origin of multicarbon product formation. ACS Catalysis 12, pp. 411-430. (10.1021/acscatal.1c04296)
- Barlocco, I. et al. 2021. Enhancing activity, selectivity and stability of palladium catalysts in formic acid decomposition: Effect of support functionalization. Catalysis Today 382, pp. 61-70. (10.1016/j.cattod.2021.07.005)
- Li, D. et al. 2021. How to go beyond C1 products with electrochemical reduction of CO2. Sustainable Energy & Fuels 5(23), pp. 5893--5914. (10.1039/D1SE00861G)
- Li, S. et al. 2021. Low-valence Znδ+ (0<2) single-atom material as highly efficient electrocatalyst for CO2 reduction. Angewandte Chemie International Edition 60, pp. 22826–22832. (10.1002/anie.202107550)
- Villa, A. et al. 2021. Disclosing the role of gold on palladium - gold alloyed supported catalysts in formic acid decomposition. ChemCatChem 13(9), pp. 4210-4222. (10.1002/cctc.202100886)
- Lu, X., Zhang, J., Chen, W. and Roldan, A. 2021. Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces. Nanoscale Advances 3(6), pp. 1624-1632. (10.1039/D1NA00015B)
- Guadix-Montero, S. et al. 2021. Controlling the selectivity of supported Ru nanoparticles during glycerol hydrogenolysis: C−O vs C−C cleavage. ChemCatChem 13(6), pp. 1595-1606. (10.1002/cctc.202001881)
- Fang, H., Chen, W., Wu, L., Zhao, P., Roldan Martinez, A. and Yuan, Y. 2021. Stable and antisintering tungsten carbides with controllable active phase for selective cleavage of aryl ether C-O bonds. ACS Applied Materials and Interfaces 13(7), pp. 8274-8284. (10.1021/acsami.0c19599)
- Morteo Flores, F., Engel, J. and Roldan Martinez, A. 2020. Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378(2176), article number: 20200056. (10.1098/rsta.2020.0056)
- Meenakshisundaram, S. et al. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120(8), pp. 3890-3938. (10.1021/acs.chemrev.9b00662)
- Zivkovic, A., Roldan Martinez, A. and de Leeuw, N. H. 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3(11), article number: 115202. (10.1103/PhysRevMaterials.3.115202)
- Engel, J., Francis, S. and Roldan Martinez, A. 2019. The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study. Physical Chemistry Chemical Physics(35), pp. 19011-19025., article number: 21. (10.1039/C9CP03066B)
- Nowicka, E. et al. 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20(1), pp. 367-378. (10.1080/14686996.2019.1598237)
- Hernandez Tamargo, C., Roldan Martinez, A. and de Leeuw, N. H. 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123(13), article number: 7604. (10.1021/acs.jpcc.8b02455)
- Silveri, F., Quesne, M. G., Roldan Martinez, A., De Leeuw, N. H. and Catlow, C. R. A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21(10), pp. 5335-5343. (10.1039/C8CP05975F)
- Živkovic, A., Roldan Martinez, A. and De Leeuw, N. H. 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99(3), article number: 35154. (10.1103/PhysRevB.99.035154)
- Roldan Martinez, A. and de Leeuw, N. H. 2019. A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. Physical Chemistry Chemical Physics (10.1039/C8CP06371K)
- Fang, H. et al. 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369, pp. 283-295. (10.1016/j.jcat.2018.11.020)
- Quesne, M. G., Roldan Martinez, A., de Leeuw, N. H. and Catlow, C. R. A. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21(20), pp. 10750-10750. (10.1039/C9CP00924H)
- Sanchez Trujillo, F. J. et al. 2018. Hydrogen production from formic acid decomposition in the liquid phase using Pd nanoparticles supported on CNFs with different surface properties. Sustainable Energy and Fuels 2(12), pp. 2705-2716. (10.1039/C8SE00338F)
- Essadek, A. C., Roldan Martinez, A., Aparicio-Anglès, X. and De Leeuw, N. H. 2018. CO2 and H2 adsorption and reaction at Nin/YSZ(111) interfaces: a density functional theory study. Journal of Physical Chemistry C 122(34), pp. 19463-19472. (10.1021/acs.jpcc.8b03488)
- Santos Carballal, D., Posada-Pérez, S., Terranova, U., Roldan Martinez, A., Illas, F. and De Leeuw, N. 2018. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics 20(31), pp. 20439-20446. (10.1039/C8CP03430C)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. H. 2018. Stability and mobility of supported Nin (n = 1-10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study. Faraday Discussions 208, pp. 87-104. (10.1039/C7FD00217C)
- Roldan Martinez, A. 2018. Frontiers in first principles modelling of electrochemical simulations. Current Opinion in Electrochemistry 10, pp. 1-6. (10.1016/j.coelec.2018.03.013)
- Zakaria, S. N. A. et al. 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials and Interfaces 10(38), pp. 32078-32085. (10.1021/acsami.8b08612)
- Sanchez Trujillo, F. J. et al. 2018. Investigation of the catalytic performance of Pd/CNFs for hydrogen evolution from additive-free formic acid decomposition. C 4(2), pp. -., article number: 26. (10.3390/c4020026)
- Sanchez Trujillo, F. J., Motta, D., Roldan Martinez, A., Hammond, C., Villa, A. and Dimitratos, N. 2018. Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: experimental and DFT studies. Topics in Catalysis 61(3-4), pp. 254-266. (10.1007/s11244-018-0894-5)
- Quesne, M., Roldan Martinez, A., De Leeuw, N. and Catlow, C. R. A. 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20, pp. 6905-6916. (10.1039/C7CP06336A)
- Santos-Carballal, D., Roldan Martinez, A., Dzade, N. Y. and De Leeuw, N. H. 2018. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376(2110), article number: 20170065. (10.1098/rsta.2017.0065)
- Hernandez-Tamargo, C. E., Roldan Martinez, A., Ngoepe, P. E. and De Leeuw, N. 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147(7), article number: 74701. (10.1063/1.4998296)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and De Leeuw, N. 2017. Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol. Molecular Catalysis 433, pp. 334-345. (10.1016/j.mcat.2016.12.020)
- Niemantsverdriet, H. et al. 2017. Catalysis for fuels: general discussion. Faraday Discussions 197, pp. 165-205. (10.1039/C7FD90010D)
- Roldan Martinez, A. and De Leeuw, N. 2017. A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface. Physical Chemistry Chemical Physics 19, pp. 12045-12055. (10.1039/C6CP07371A)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 2017. Density functional theory study of Ni clusters supported on the ZrO2 (111) surface. Fuel Cells 17(2), pp. 125-131. (10.1002/fuce.201600044)
- Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. H. 2017. Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study. Environmental Science & Technology 51(6), pp. 3461-3470. (10.1021/acs.est.7b00107)
- Tafreshi, S. S., Roldan Martinez, A. and De Leeuw, N. H. 2017. Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. Faraday Discussions 197, pp. 41-57. (10.1039/C6FD00186F)
- Fang, H., Zheng, J., Luo, X., Du, J., Roldan Martinez, A., Leoni, S. and Yuan, Y. 2017. Product tunable behavior of carbon nanotubes-supported Ni?Fe catalysts for guaiacol hydrodeoxygenation. Applied Catalysis A: General 529, pp. 20-31. (10.1016/j.apcata.2016.10.011)
- Roldan Martinez, A. and De Leeuw, N. H. 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197, pp. 325-336. (10.1039/C6FD00224B)
- Ontaneda, J., Nicklin, R. E. J., Cornish, A., Roldan Martinez, A., Grau-Crespo, R. and Held, G. 2016. Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and Theory. Journal of Physical Chemistry C 120(48), pp. 27490-27499. (10.1021/acs.jpcc.6b10023)
- Dzade, N., Roldan Martinez, A. and De Leeuw, N. 2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120(38), pp. 21441-21450. (10.1021/acs.jpcc.6b06122)
- Dzade, N., Roldan Martinez, A. and De Leeuw, N. 2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18(47), pp. 32007-32020. (10.1039/C6CP05913A)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and De Leeuw, N. H. 2016. DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI. Journal of Physical Chemistry C 120(34), pp. 19097-19106. (10.1021/acs.jpcc.6b03448)
- Mishra, A. K., Roldan Martinez, A. and De Leeuw, N. 2016. A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. Journal of Chemical Physics 145(4), article number: 44709. (10.1063/1.4958804)
- Roldan Martinez, A. and de Leeuw, N. H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188, pp. 161-180. (10.1039/C5FD00186B)
- Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 2016. Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfaces. Surface Science 653, pp. 153-162. (10.1016/j.susc.2016.06.008)
- Fischer, N., Manyar, H. G. and Roldan Martinez, A. 2016. Highlights from Faraday discussion: designing new heterogeneous catalysts, London, UK, April 2016. Chemical Communications 52(54), pp. 8335-8341. (10.1039/C6CC90273A)
- Dzade, N., Roldan Martinez, A. and de Leeuw, N. 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144(17), article number: 174704. (10.1063/1.4947588)
- Hernandez-Tamargo, C. E., Roldan Martinez, A. and de Leeuw, N. H. 2016. A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets. Journal of Solid State Chemistry 237, pp. 192-203. (10.1016/j.jssc.2016.02.006)
- Roldan Martinez, A. and de Leeuw, N. 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472(2188), article number: 20160080. (10.1098/rspa.2016.0080)
- Santos Carballal, D., Roldan Martinez, A. and de Leeuw, N. 2016. Early oxidation processes on the Greigite Fe₃S₄(001) surface by water: A density functional theory study. The Journal of Physical Chemistry C 120(16), pp. 8616-8629. (10.1021/acs.jpcc.6b00216)
- Peveler, W. J., Roldan, A., Hollingsworth, N., Porter, M. J. and Parkin, I. P. 2016. Multichannel detection and differentiation of explosives with a quantum dot array. ACS Nano 10(1), pp. 1139-1146. (10.1021/acsnano.5b06433)
- Mishra, A. K., Roldan Martinez, A. and de Leeuw, N. H. 2016. CuO surfaces and CO2 activation: a dispersion-corrected DFT plus U Study. Journal of Physical Chemistry C 120(4), pp. 2198-2214. (10.1021/acs.jpcc.5b10431)
- Dzade, N. Y., Roldan Martinez, A. and de Leeuw, N. H. 2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143(9), article number: 94703. (10.1063/1.4929470)
- Tafreshi, S., Roldan Martinez, A. and de Leeuw, N. H. 2015. Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17(33), pp. 21533-21546. (10.1039/c5cp03204k)
- Tafreshi, S., Roldan Martinez, A. and de Leeuw, N. H. 2015. Hydrazine network on Cu(111) surface: A Density Functional Theory approach. Surface Science 637-8, pp. 140-148. (10.1016/j.susc.2015.04.001)
- Roldan, A. et al. 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51(35), pp. 7501-7504. (10.1039/C5CC02078F)
- Cadi-Essadek, A., Roldan Martinez, A. and de Leeuw, N. H. 2015. Ni deposition on yttria-stabilized ZrO2(111) surfaces: A density functional theory study. Journal of Physical Chemistry C 119(2), pp. 6581-6591. (10.1021/jp512594j)
- Tafreshi, S. S., Roldan Martinez, A. and de Leeuw, N. H. 2014. Density functional theory study of the adsorption of hydrazine on the perfect and defective Copper (100), (110), and (111) surfaces. Journal of Physical Chemistry C 118(45), pp. 26103-26114. (10.1021/jp5078664)
- Hollingsworth, N. et al. 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26(21), pp. 6281-6292. (10.1021/cm503174z)
- Asara, G. G., Roldan Martinez, A., Ricart, J. M., Rodriguez, J. A., Illas, F. and de Leeuw, N. H. 2014. New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations. Journal of Physical Chemistry C 118(33), pp. 19224-19231. (10.1021/jp505847g)
- Tafreshi, S. S., Roldan Martinez, A., Dzade, N. and de Leeuw, N. H. 2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622, pp. 1-8. (10.1016/j.susc.2013.11.013)
- Haider, S., Roldan Martinez, A. and de Leeuw, N. H. 2014. Catalytic dissociation of water on the (001), (011), and (111) surfaces of violarite, FeNi2S4: A DFT-D2 Study. Journal of Physical Chemistry C 118(4), pp. 1958-1967. (10.1021/jp409522q)
- Dzade, N., Roldan Martinez, A. and de Leeuw, N. 2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4(1), pp. 89-115. (10.3390/min4010089)
- Irrera, S., Roldan Martinez, A., Portalone, G. and de Leeuw, N. H. 2013. The role of hydrogen bonding and proton transfer in the formation of uracil networks on the gold (100) surface: a density functional theory approach. Journal of Physical Chemistry C 117(8), pp. 3949-3957. (10.1021/jp3094353)
- Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. H. 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139(12), article number: 124708. (10.1063/1.4822040)
- Roldan Martinez, A., Illas, F., Tarakeshwar, P. and Mujica, V. 2011. Stability and quenching of plasmon resonance absorption in magnetic gold nanoparticles. The Journal of Physical Chemistry Letters 2(23), pp. 2996-3001. (10.1021/jz201326k)
- Roldan Martinez, A., Ricart, J. M. and Illas, F. 2011. Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. Theoretical Chemistry Accounts 128(4-6), pp. 675-681. (10.1007/s00214-010-0806-7)
- Roldan Martinez, A., Manel Ricart, J., Illas, F. and Pacchioni, G. 2010. O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces. Journal of Physical Chemistry C 114(40), pp. 16973-16978. (10.1021/jp1017357)
- de la Pena O'Shea, V. A., Moreira, I. d. P. R., Roldan Martinez, A. and Illas, F. 2010. Electronic and magnetic structure of bulk cobalt: The alpha, beta, and epsilon-phases from density functional theory calculations. Journal of Chemical Physics 133(2), article number: 24701. (10.1063/1.3458691)
- Roldan Martinez, A., Boronat, M., Corma, A. and Illas, F. 2010. Theoretical confirmation of the enhanced facility to increase oxygen vacancy concentration in TiO2 by iron doping. Journal of Physical Chemistry C 114(14), pp. 6511-6517. (10.1021/jp911851h)
- Roldan Martinez, A., Novell, G., Ricart, J. M. and Illas, F. 2010. Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated Au nanoparticles from density functional calculations and microkinetics models. Journal of Physical Chemistry C 114(11), pp. 5101-5106. (10.1021/jp911283j)
- Roldan Martinez, A., Manel Ricart, J., Illas, F. and Pacchioni, G. 2010. O-2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 12(36), pp. 10723-10729. (10.1039/C004110F)
- Roldan Martinez, A., Torres, D., Ricart, J. M. and Illas, F. 2009. On the effectiveness of partial oxidation of propylene by gold: A density functional theory study. Journal of Molecular Catalysis A: Chemical 306(1-2), pp. 6-10. (10.1016/j.molcata.2009.02.013)
- Roldan Martinez, A., Manel Ricart, J. and Illas, F. 2009. Influence of the exchange-correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles. Theoretical Chemistry Accounts 123(1-2), pp. 119-126. (10.1007/s00214-009-0540-1)
- Roldan Martinez, A., Gonzalez, S., Ricart, J. M. and Illas, F. 2009. Critical size for O-2 dissociation by Au nanoparticles. ChemPhysChem 10(2), pp. 348-351. (10.1002/cphc.200800702)
- Roldan Martinez, A., Ricart, J. M. and Illas, F. 2009. Growth and properties of Au nanowires. Molecular Simulation 35(12-13), pp. 1051-1056. (10.1080/08927020902902775)
- Roldan Martinez, A., Torres, D., Ricart, J. M. and Illas, F. 2008. The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation. Surface Science 602(15), pp. 2639-2642. (10.1016/j.susc.2008.06.014)
- Roldan Martinez, A., Vines, F., Illas, F., Ricart, J. M. and Neyman, K. M. 2008. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk. Theoretical Chemistry Accounts 120(4-6), pp. 565-573. (10.1007/s00214-008-0423-x)
Book sections
- Valera Medina, A. and Roldan, A. 2020. Ammonia from steelworks. In: Inamuddin, ., Boddula, R. and Asiri, A. eds. Sustainable Ammonia Production. Green Energy and Technology Springer, pp. 69-80., (10.1007/978-3-030-35106-9_4)
Research
His work's primary interest is optimising catalytic processes on heterogeneous systems, extended surfaces or nanoparticles. Mainly, he is interested in the following:
- Capture and utilisation of CO2
- Renewable and clean energy
- Material design, including atomic control manufacturing.
- Sintering and coalescence of nanostructures
To understand these aspects, he evaluates the balance between kinetics and thermodynamics, relying on computational technologies to simulate the reactor conditions. These have led to reductions in development costs, shorter time-to-market, and the design and development of more efficient materials. Applying computer methodologies such as ab initio, quantum mechanics/molecular mechanics simulations, or polarisables continuum models provides easy control of the parameters affecting the processes, leading to an atomic-level understanding of the process.
For more information on specific projects available with Dr Alberto Roldan Martinez please review the Catalysis and interfacial science section of our research project themes.
Teaching
https://www.roldan-group.com/research-group/biography/teaching
Topics related to Computational Chemistry and Catalysis
Biography
MSc in Experimental Chemistry (2007) at University of Barcelona (Spain)
PhD (Cum laude) in Theoretical and Computational Chemistry (2010) at University Rovira i Virgili (Spain) including the Best Thesis Award in Computational Chemistry.
Research Associate (2010-2012) at University College London
Ramsay Memorial Trust Fellowship (2012-2014) at University College London
Appointed Cardiff University Research Fellow 2015.
Honours and awards
Sustainability – IChemE Global Award 2023 to the NIC3E team, Birmingham (30/11/2023).
Best PhD Thesis Award in Computational Chemistry. University Rovira i Virgili (06/2011).
Supervisions
My main research focuses on developing new and efficient technology embracing environmental security and a circular economy. Notably, we are interested in:
-
Biomass Conversion
More information in https://www.roldan-group.com/
Current supervision
Past projects
2022/23 - BSc
- Carbon-Neutral Hydrogen Production: Computational Study of Catalytic Ammonia Cracking
- Modelled Palladium Interactions on a Silica Support
2022/23 - MSc/MChem
- A Novel Software to Model the Solvation of Au Nanoparticles Using Multiple Time-Step Molecular Dynamics
- Computational Investigation of Ammonia Decomposition on Doped Calcium Imide Catalysts for Hydrogen Generation
2021/22 - BSc
- Chemical Recycling Used in a Circular Economy to Tackle the Plastic Waste Crisis
- Computational Analysis of the Catalytic and Electronic Properties of Transition Metal Nitrides
2021/22 - MSc/MChem
- Computational Investigation of CaNH-Supported Single-Atom Metal Catalysts for the Decomposition of Ammonia
- ...
Contact Details
RoldanMartinezA@cardiff.ac.uk
+44 29208 74356
Translational Research Hub, Room 3.17, Maindy Road, Cathays, Cardiff, CF24 4HQ
42 Park Place, Cathays, Cardiff, CF10 3BB
+44 29208 74356
Translational Research Hub, Room 3.17, Maindy Road, Cathays, Cardiff, CF24 4HQ
42 Park Place, Cathays, Cardiff, CF10 3BB
Research themes
Specialisms
- heterogeneous catalysis
- Biomass Valorisation
- circular economy
- clean energy
