![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
(e/fe)
Uwch Ddarlithydd mewn Cemeg Catalytig a Chyfrifiadurol
- RoldanMartinezA@caerdydd.ac.uk
- +44 29208 74356
- Y Ganolfan Ymchwil Drosiadol, Ystafell 3.17, Heol Maindy, Cathays, Caerdydd, CF24 4HQ
Trosolwyg
Mae Dr. Roldan yn cynnal ymchwil i ddeall yn well y prosesau arwyneb sy'n dylanwadu ar ffenomenau catalysis heterogenaidd, sydd â chysylltiad agos ag adfer amgylcheddol ac ynni glân. Er mwyn cyflawni hyn, mae ei dîm yn defnyddio gwahanol offer cyfrifiadurol i efelychu priodweddau ffisegol a chemegol systemau, yn ogystal â'r mecanweithiau ymateb. Trwy ddefnyddio modelau micro-cinetig, gallant optimeiddio strwythurau ac amodau gwaith catalydd, gwella cynnyrch, dewis y catalydd gorau, a rheoli effeithiau sintro. Roedd y pynciau hollbwysig hyn yn ei roi fel Arweinydd Thema Catalysis yn y Sefydliad Arloesi Sero Net ym Mhrifysgol Caerdydd (https://www.cardiff.ac.uk/net-zero-innovation-institute/research).
Cyhoeddiad
2024
- 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, article number: 106894. (10.1016/j.catcom.2024.106894)
- 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 (10.1002/cctc.202301386)
- 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)
- Parker, L. A. et al. 2023. Investigating periodic table interpolation for the rational design of nanoalloy catalysts for green hydrogen production from ammonia decomposition. Catalysis Letters (10.1007/s10562-023-04446-4)
- 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)
- 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)
Adrannau llyfrau
- 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)
Erthyglau
- 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, article number: 106894. (10.1016/j.catcom.2024.106894)
- 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 (10.1002/cctc.202301386)
- 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)
- Parker, L. A. et al. 2023. Investigating periodic table interpolation for the rational design of nanoalloy catalysts for green hydrogen production from ammonia decomposition. Catalysis Letters (10.1007/s10562-023-04446-4)
- 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)
- 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)
Ymchwil
Prif ddiddordeb ei waith yw optimeiddio prosesau catalytig ar systemau heterogenaidd, arwynebau estynedig neu nanoronynnau. Yn bennaf, mae ganddo ddiddordeb yn y canlynol:
- Dal a defnyddio CO2
- Ynni adnewyddadwy a glân
- Dylunio deunydd, gan gynnwys gweithgynhyrchu rheolaeth atomig.
- Sintering a coalescence o nanostructures
Er mwyn deall yr agweddau hyn, mae'n gwerthuso'r cydbwysedd rhwng cineteg a thermodynameg, gan ddibynnu ar dechnolegau cyfrifiadurol i efelychu amodau'r adweithydd. Mae'r rhain wedi arwain at ostyngiadau mewn costau datblygu, amser byrrach i'r farchnad, a dylunio a datblygu deunyddiau mwy effeithlon. Mae cymhwyso methodolegau cyfrifiadurol fel ab initio, mecaneg cwantwm / efelychiadau mecaneg moleciwlaidd, neu fodelau continwwm polariadwy yn darparu rheolaeth hawdd o'r paramedrau sy'n effeithio ar y prosesau, gan arwain at ddealltwriaeth lefel atomig o'r broses.
Addysgu
https://www.roldan-group.com/research-group/biography/teaching
Pynciau sy'n ymwneud â Chemeg Gyfrifiadurol a Chatalysis
Bywgraffiad
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.
Anrhydeddau a dyfarniadau
Cynaliadwyedd – Gwobr Fyd-eang IChemE 2023 i dîm NIC3E, Birmingham (30/11/2023).
Gwobr Traethawd PhD Gorau mewn Cemeg Gyfrifiadurol. Prifysgol Rovira i Virgili (06/2011).
Meysydd goruchwyliaeth
Goruchwyliaeth gyfredol
Prosiectau'r gorffennol
2022/23 - BSc
- Cynhyrchu Hydrogen Carbon-Niwtral: Astudiaeth Gyfrifiadurol o Cracio Amonia Catalytig
- Rhyngweithio Palladium wedi'i fodelu ar Gymorth Silica
2022/23 - MSc/MChem
- Meddalwedd newydd i fodelu hydoddiant Au Nanoparticles gan ddefnyddio dynameg moleciwlaidd cam amser lluosog
- Ymchwiliad cyfrifiadol i ddadelfennu amonia ar gatalyddion mide calsiwm wedi'u dopio ar gyfer cynhyrchu hydrogen
2021/22 - BSc
- Ailgylchu cemegol a ddefnyddir mewn economi gylchol i fynd i'r afael â'r argyfwng gwastraff plastig
- Dadansoddiad Cyfrifiannol o briodweddau catalytig ac electronig Nitrides metel Pontio
2021/22 - MSc/MChem
- Ymchwiliad cyfrifiadol i gatalyddion metel un-atom a gefnogir gan CaNH ar gyfer dadelfennu amonia
- ...
Themâu ymchwil
Arbenigeddau
- catalysis heterogenaidd
- Gwerthfawrogi biomas
- Economi gylchol
- Ynni glân
