Professor Richard Catlow

FRS

2024

• Abdul Nasir, J., Beale, A. M. and Catlow, C. R. A. 2024. Understanding deNO x mechanisms in transition metal exchanged zeolites. Chemical Society Reviews 53(23), pp. 11657-11691. (10.1039/d3cs00468f)
• Matam, S. K. et al. 2024. Operando X-ray absorption spectroscopic flow cell for electrochemical CO2 reduction: new insight into the role of copper species. Catalysis Science & Technology (10.1039/D4CY00602J)
• Zheng, Z. et al. 2024. Effectively regulating electrooxidation of formic acid over bimetallic PtCo alloys via the integration of theory and experiment. ACS Catalysis 14(24), pp. 18333-18344. (10.1021/acscatal.4c06198)
• 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)
• Abdul Nasir, J., Guan, J., Keal, T. W., Lu, Y., Sokol, A. A. and Catlow, C. R. A. 2024. The Rôle of Iron in Zeolite Beta for deNOx Catalysis. Journal of Catalysis 438, article number: 115696. (10.1016/j.jcat.2024.115696)
• Zhu, L. et al. 2024. Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques †. Journal of Materials Chemistry A: materials for energy and sustainability 12(37), pp. 25449-25464. (10.1039/d4ta04335a)
• Hutchings, G. J., Catlow, C. R., Davidson, M., Rosseinsky, M. J. and Williams, C. 2024. Preface to ‘Green carbon for the chemical industry of the future’. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 382(2282), article number: 20230274. (10.1098/rsta.2023.0274)
• Shao, L., Daisley, A., Higham, M., Catlow, C. R. A., Hargreaves, J. S. and Hector, A. L. 2024. Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases. iScience 27(9), article number: 110795. (10.1016/j.isci.2024.110795)
• Stere, C. E. et al. 2024. Removal and oxidation of low concentration tert -butanol from potable water using nonthermal plasma coupled with metal oxide adsorption. ACS ES&T engineering 4(9), pp. 2121-2134. (10.1021/acsestengg.4c00166)
• Ngoepe, P. E., Chadwick, A. V., Sithole, H. M., Mokhele, K. D. K. and Catlow, C. R. A. 2024. Materials modelling in the University of Limpopo. Interface Focus 14(4), article number: 20240005. (10.1098/rsfs.2024.0005)
• Catlow, C. R. A. and Pickett, J. 2024. Science and innovation in Sub-Saharan Africa: an introduction. Interface Focus 14(4), article number: 20240020. (10.1098/rsfs.2024.0020)
• Bauer, S. et al. 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32(6), article number: 63301. (10.1088/1361-651x/ad4d0d)
• Decarolis, D. et al. 2024. Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al 2 O 3. Nature Catalysis 7(7), pp. 829-837. (10.1038/s41929-024-01181-w)
• Zhang, X. et al. 2024. Environment-driven variability in absolute band edge positions and work functions of reduced ceria. Journal of the American Chemical Society 146, pp. 16814–16829. (10.1021/jacs.4c05053)
• 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)
• Sun, S., Higham, M. D., Zhang, X. and Catlow, C. R. A. 2024. Multiscale investigation of the mechanism and selectivity of CO2 hydrogenation over Rh(111). ACS Catalysis 14, pp. 5503–5519. (10.1021/acscatal.3c05939)

2023

• Al Sobhi, S. et al. 2023. A Comparison of the reactivity of the lattice nitrogen in tungsten substituted Co3Mo3N and Ni2Mo3N. ChemSusChem 16(22), article number: e202300945. (10.1002/cssc.202300945)
• Matam, S. K., Silverwood, I. P., Boudjema, L., O'Malley, A. J. and Catlow, C. R. A. 2023. Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2259), article number: 20220335. (10.1098/rsta.2022.0335)
• Wilding, M. C., Sella, A., Howard, C. A., Sobrido, A. J. and Catlow, C. R. A. 2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 2). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2259), article number: 20230175. (10.1098/rsta.2023.0175)
• Zhang, X. et al. 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie 135(40), article number: e202308411. (10.1002/ange.202308411)
• 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)
• Stacey, E., Quesne, M. G. and Catlow, R. 2023. Computational investigation of the structures and energies of microporous materials.. Microporous and Mesoporous Materials 358, article number: 112382. (10.1016/j.micromeso.2022.112382)
• Xie, Z. et al. 2023. Overcoming the compensation of acceptors in GaN:Mg by defect complex formation. APL Materials 11(8), article number: 80701. (10.1063/5.0148858)
• Wilding, M. C., Sella, A., Howard, C. A., Jorge Sobrido, A. and Catlow, R. A. 2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 1). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2258), article number: 20220353. (10.1098/rsta.2022.0353)
• Zhang, X. et al. 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie International Edition, article number: e202308411. (10.1002/anie.202308411)
• Catlow, C. R. A., Chutia, A. and Quesne, M. G. 2023. Computational modelling in catalytic science. Physical Chemistry Chemical Physics 25(31), pp. 20775-20776. (10.1039/D3CP90127K)
• Zhu, L., Catlow, C. R. A., Hou, Q., Zhang, X., Buckeridge, J. and Sokol, A. A. 2023. Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach †. Journal of Materials Chemistry A: materials for energy and sustainability 11(28), pp. 15482-15498. (10.1039/d2ta09503c)
• Kabalan, L., Kowalec, I., Rigamonti, S., Troppenz, M., Draxl, C., Catlow, C. R. and Logsdail, A. J. 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35(40), article number: 405402. (10.1088/1361-648x/ace01a)
• Higham, M. D., Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J. and Catlow, C. R. A. 2023. Mechanism of ammonia synthesis on Fe 3 Mo 3 N †. Faraday Discussions 243, pp. 77-96. (10.1039/d2fd00148a)
• Daisley, A., Higham, M., Catlow, C. R. A. and Hargreaves, J. S. J. 2023. Experimental and theoretical investigations on the anti-perovskite nitrides Co 3 CuN, Ni 3 CuN and Co 3 MoN for ammonia synthesis †. Faraday Discussions 243, pp. 97-125. (10.1039/d2fd00151a)
• Catlow, C. R. A., De Leeuw, N. H., Michaelides, A. and Woodley, S. M. 2023. Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2250), article number: 20220252. (10.1098/rsta.2022.0252)
• Guan, J. et al. 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381(2250), article number: 20220234. (10.1098/rsta.2022.0234)
• Sharma, P., Sharma, M., Dearg, M., Wilding, M., Slater, T. J. A. and Catlow, C. R. A. 2023. Cd/Pt precursor solution for solar H 2 production and in situ photochemical synthesis of Pt single‐atom decorated CdS nanoparticles. Angewandte Chemie International Edition 62(20), article number: e202301239. (10.1002/anie.202301239)
• Catlow, R. 2023. Catalysis Hub special collection: editorial. Royal Society Open Science 10(5), article number: 230484. (10.1098/rsos.230484)
• Lu, Y. et al. 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics (10.1039/d3cp00648d)
• Gianolio, D. et al. 2023. Interfacial chemistry in the electrocatalytic hydrogenation of CO2 over C‑supported Cu-based systems. ACS Catalysis 13(9), pp. 5876-5895. (10.1021/acscatal.3c01288)
• Catlow, C. R. A. 2023. Crystal structure prediction: achievements and opportunities. IUCrJ 10(2), pp. 143-144. (10.1107/S2052252523001835)
• Hutchings, G. et al. eds. 2023. Modern developments in catalysis - Volume 2. World Scientific Publishing Europe Ltd. (10.1142/q0354)
• Hutchings, G. et al. 2023. Front Matter. In: Hutchings, G. et al. eds. Modern Developments in Catalysis., Vol. 2. London, UK: World Scientific Publishing Europe Ltd, pp. i–xxxi., (10.1142/9781800612013_fmatter)
• Hutchings, G. et al. 2023. Back Matter. In: Hutchings, G. et al. eds. Modern Developments in Catalysis. London, UK: World Scientific Publishing Europe Ltd., pp. 595 - 607., (10.1142/9781800612013_bmatter)
• Sharma, P., Sharma, M., Dearg, M., Wilding, M., Slater, T. J. A. and Catlow, C. R. A. 2023. Cd/Pt precursor solution for solar H2 production and in situ photochemical synthesis of Pt single-atom decorated CdS aanoparticles.. Angewandte Chemie, pp. 1-11., article number: e20230123. (10.1002/ange.202301239)
• Delarmelina, M., Dlamini, M., Pattisson, S., Davies, P. R., Hutchings, G. and Catlow, C. 2023. The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment. Physical Chemistry Chemical Physics 25, pp. 4161-4176. (10.1039/D2CP03140J)
• Edwards, P. P., Pyper, N. C., Jie, X., Slocombe, D. R., Catlow, C. R. A., Islam, M. S. and Dobson, P. J. 2023. Orbital-selective hole and hole-pair formation and Bose condensation in high-temperature superconductors. Journal of Solid State Chemistry 317(Part A), article number: 123529. (10.1016/j.jssc.2022.123529)
• Abdul Nasir, J. et al. 2023. Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over cu-cha zeolite. Journal of the American Chemical Society 145, pp. 247-259. (10.1021/jacs.2c09823)
• Zhang, X. et al. 2023. Toward a consistent prediction of defect chemistry in ceo2. Chemistry of Materials 35(1), pp. 207-227. (10.1021/acs.chemmater.2c03019)
• Xu, S., Fan, X., Chen, H., Hardacre, C. and Catlow, R. 2023. Non-thermal plasma-assisted catalysis for carbon neutrality. In: Hutchings, G. et al. eds. Modern Developments in Catalysis Vol 2. World Scientific, pp. 117-158., (10.1142/9781800612013_0003)
• Matam, S. K., O'Malley, A. J., Silverwood, I. and Catlow, R. 2023. Dynamics and reactivity of methanol in zeolite H-ZSM-5. In: Hutchings, G. et al. eds. Modern Developments in Catalysis Vol 2. World Scientific, pp. 219-254., (10.1142/9781800612013_0006)
• Quesne, M. G., Higham, M. D. and Catlow, R. 2023. Advances in modelling reaction mechanisms: bridging the gap between homogeneous and heterogeneous catalysis. In: Hutchings, G. et al. eds. Modern Developments in Catalysis Vol 2. , pp. 327-376., (10.1142/9781800612013_0009)
• Delarmelina, M. and Catlow, R. 2023. Periodic density functional theory approaches for exploring metal oxides in catalysis. In: Hutchings, G. et al. eds. Modern Developments in Catalysis Vol 2. World Scientific, pp. 377-421., (10.1142/9781800612013_0010)
• Minova, I. B., Matam, S. K., Frogley, M. D., Cinque, G., Catlow, R., Wright, P. A. and Howe, R. F. 2023. Chapter 11: Insights into methanol-to-hydrocarbon catalysis over ZSM-5 and SAPO-34 from operando synchrotron infrared microspectroscopy. In: Hutchings, G. et al. eds. Modern Developments in Catalysis Vol 2. World Scientific, pp. 423-460., (10.1142/9781800612013_0011)

2022

• Zhang, M. et al. 2022. Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals. Green Chemistry 24(24), pp. 9570-9578. (10.1039/D2GC03234A)
• Ortiz-Roldan, J. M. et al. 2022. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 478(2266), article number: 20220201. (10.1098/rspa.2022.0201)
• Nieva de la Hidalga, A., Goodall, J., Catlow, R., Anyka, C. and Matthews, B. 2022. A portal for indexing distributed FAIR digital objects for catalysis research. Research Ideas and Outcomes 8, article number: e95770. (10.3897/rio.8.e95770)
• Sharma, P., Slater, T. J. A., Sharma, M., Bowker, M. and Catlow, C. R. A. 2022. Enhanced H2O2 production via photocatalytic O2 reduction over structurally-modified poly(heptazine imide). Chemistry of Materials 34(12), pp. 5511-5521. (10.1021/acs.chemmater.2c00528)
• Liu, T., Zhang, X., Guan, J., Catlow, C. R. A., Walsh, A., Sokol, A. A. and Buckeridge, J. 2022. Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4. Chemistry of Materials 34(12), pp. 5334–5343. (10.1021/acs.chemmater.1c04417)
• Lawes, N. et al. 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.. Faraday Discussions (10.1039/D2FD00119E)
• Khan, A. Z. et al. 2022. A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science 9(3), article number: 211516. (10.1098/rsos.211516)
• Bowker, M. et al. 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12(9), pp. 5371-5379. (10.1021/acscatal.2c00552)
• Nieva de la Hidalga, A. et al. 2022. A workflow demonstrator for processing catalysis research data. Data Intelligence 4(2), pp. 455-470. (10.1162/dint_a_00143)
• Kowalec, I., Kabalan, L., Catlow, C. R. A. and Logsdail, A. J. 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24(16), pp. 9360-9373. (10.1039/D2CP01019D)
• Silveri, F., Quesne, M. G., Viñes, F., Illas, F., Catlow, C. R. A. and de Leeuw, N. H. 2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126(11), pp. 5138–5150. (10.1021/acs.jpcc.1c10180)
• Crawley, J. W. M. et al. 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122(6), pp. 6795-6849. (10.1021/acs.chemrev.1c00493)
• Nieva de la Hidalga, A., Goodall, J., Anyika, C., Matthews, B. and Catlow, C. R. A. 2022. Designing a data infrastructure for catalysis science aligned to FAIR data principles. Catalysis Communications 162, article number: 106384. (10.1016/j.catcom.2021.106384)
• Delarmelina, M., Carneiro, J. W. d. M., Catlow, C. R. A. and Bühl, M. 2022. Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications 162, article number: 106385. (10.1016/j.catcom.2021.106385)

2021

• Hou, Q. et al. 2021. The interplay of interstitial and substitutional copper in zinc oxide. Frontiers in Chemistry 9, article number: 780935. (10.3389/fchem.2021.780935)
• Negahdar, L. et al. 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11(21), pp. 13091–13101. (10.1021/acscatal.1c03174)
• Catlow, C. R. A. 2021. Operando structural science of functional materials. IUCrJ 8(5), pp. 703-704. (10.1107/S2052252521008393)
• McMillan, P. F., Wilding, M. C., Catlow, C. R. A. and Bras, W. 2021. Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics. Journal of Physics: Condensed Matter 33(39), article number: 390401. (10.1088/1361-648X/ac1301)
• Nasrallah, A., Engel, J., Catlow, C. R. A. and Willock, D. J. 2021. Density functional theory study of the partial oxidation of methane to methanol on Au and Pd surfaces. Journal of Physical Chemistry C 125(34), pp. 18770–18785. (10.1021/acs.jpcc.1c06206)
• Matam, S. K., Catlow, C. R. A., Silverwood, I. P. and O'Malley, A. J. 2021. Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 64, pp. 699-706. (10.1007/s11244-021-01450-z)
• Zhang, R., Chutia, A., Sokol, A. A., Chadwick, D. and Catlow, C. R. A. 2021. A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface. Physical Chemistry Chemical Physics 35(23), pp. 19329-19342. (10.1039/D1CP02973H)
• Greer, A. J. et al. 2021. Combined experimental and theoretical study of the competitive absorption of CO2 and NO2 by a superbase ionic liquid. ACS Sustainable Chemistry and Engineering 9(22), pp. 7578–7586. (10.1021/acssuschemeng.1c01451)
• Sainna, M. et al. 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229, pp. 108-130. (10.1039/D0FD00005A)
• Laassiri, S., Zeinalipour-Yazdi, C. D., Bion, N., Catlow, C. R. A. and Hargreaves, J. S. J. 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229, pp. 281-296. (10.1039/C9FD00131J)
• Smith, L. R. et al. 2021. Gas phase clycerol valorization over ceria nanostructures with well-defined morphologies. ACS Catalysis 11, pp. 4893-4907. (10.1021/acscatal.0c05606)
• Decarolis, D. et al. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11, pp. 2141–2149. (10.1021/acscatal.0c05356)
• Sarma, P. J., Dowerah, D., Gour, N. K., Logsdail, A. J., Catlow, C. R. A. and Deka, R. 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23(1), pp. 204-210. (10.1039/D0CP04472E)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science 8(11), article number: 210952. (10.1098/rsos.210952)
• Phaahla, T. M., Sokol, A. A., Catlow, C. R. A., Woodley, S. M., Ngoepe, P. E. and Chauke, H. R. 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74, pp. 17–22. (10.17159/0379-4350/2021/v74a4)

2020

• Woodley, S. M., Day, G. M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378(2186), article number: 20190600. (10.1098/rsta.2019.0600)
• Matam, S. K. et al. 2020. Investigation of MoOx/Al2O3 under cyclic operation for oxidative and non-oxidative dehydrogenation of propane. Catalysts 10(12), article number: 1370. (10.3390/catal10121370)
• Higham, M. D., Mora-Fonz, D., Sokol, A. A., Woodley, S. M. and Catlow, C. R. A. 2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A: materials for energy and sustainability 8(43), pp. 22840-22857. (10.1039/D0TA08351H)
• Nasir, J. A., Rehman, Z. u., Shah, S. N. A., Khan, A., Butler, I. S. and Catlow, C. R. A. 2020. Recent developments and perspectives in CdS-based photocatalysts for water splitting. Journal of Materials Chemistry A 8(40), pp. 20752-20780. (10.1039/D0TA05834C)
• Venezia, B. et al. 2020. Silicon microfabricated reactor for operando XAS/DRIFTS studies of heterogeneous catalytic reactions. Catalysis Science and Technology 10(23), pp. 7842-7856. (10.1039/D0CY01608J)
• Catlow, C. R. A. 2020. Computational modelling as a tool in structural science. IUCrJ 7(5), pp. 778-779. (10.1107/S2052252520011793)
• Kang, L. et al. 2020. Design, identification and evolution of surface ruthenium (II/III) single-site for CO activation. Angewandte Chemie International Edition (10.1002/anie.202008370)
• Catlow, C. R. A., Wells, P. and Gianolio, D. 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22(34), pp. 18745-18746. (10.1039/D0CP90186E)
• Mora-Fonz, D., Schön, J. C., Prehl, J., Woodley, S. M., Catlow, C. R. A., Shluger, A. L. and Sokol, A. A. 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 8(28), pp. 14054-14061. (10.1039/D0TA03667F)
• Catlow, C. R., Davidson, M., Hutchings, G. J. and Mulholland, A. 2020. Science to enable the circular economy. Philosophical Transactions of the Royal Society A: Mathematical Physical and Engineering Sciences 378(2176) (10.1098/rsta.2020.0060)
• O'Malley, A. J., García Sakai, V., Dimitratos, N., Jones, W., Catlow, C. and Parker, S. F. 2020. Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378(2176), article number: 20200063. (10.1098/rsta.2020.0063)
• Matam, S. K., Nastase, S. A. F., Logsdail, A. J. and Catlow, C. R. A. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11(26), pp. 6805-6814. (10.1039/D0SC01924K)
• Higham, M., Quesne, M. G. and Catlow, C. R. A. 2020. Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions 49(25), pp. 8478–8497. (10.1039/D0DT00754D)
• O'Malley, A. J., Logsdail, A. J., Sokol, A. . A. and Catlow, C. R. A. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188, pp. 235-255. (10.1039/C6FD00010J)
• Dervin, D., O'Malley, A. J., Falkowska, M., Chansai, S., Silverwood, I. P., Hardacre, C. and Catlow, C. R. A. 2020. Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics 22(20), pp. 11485-11489. (10.1039/D0CP01196G)
• Xie, B. et al. 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11, article number: 1615. (10.1038/s41467-020-15445-z)
• Delarmelina, M., Quesne, M. G. and Catlow, C. R. A. 2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22(12), pp. 6660-6676. (10.1039/D0CP00032A)
• Engel, J., Schwartz, E., Catlow, R. C. A. and Roldan, A. 2020. The influence of oxygen vacancy position and Ce3+ ion localisation on the properties of small gold clusters supported on CeO2-x(111). Journal of Materials Chemistry A: materials for energy and sustainability 8(31), pp. 15193-16026. (10.1039/D0TA01398F)
• Minova, I. B. et al. 2020. Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy. Physical Chemistry Chemical Physics 22(34), pp. 18849-18859. (10.1039/D0CP00704H)
• Greenaway, A. G. et al. 2020. Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy. Chemical Science 11(2), pp. 447-455. (10.1039/C9SC04905C)
• Campisi, S. et al. 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124(8), pp. 4781-4790. (10.1021/acs.jpcc.9b09791)
• Chutia, A., Thetford, A., Stamatakis, M. and Catlow, C. R. A. 2020. A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface. Physical Chemistry Chemical Physics 22(6), pp. 3620-3632. (10.1039/C9CP05476F)
• Hardacre, C. et al. 2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33(1), pp. 10-14. (10.1080/08940886.2020.1701368)
• Nastase, S. A. F., Cnudde, P., Vanduyfhuys, L., De Wispelaere, K., Van Speybroeck, V., Catlow, C. R. A. and Logsdail, A. J. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10, pp. 8904-8915. (10.1021/acscatal.0c01454)

2019

• Zeinalipour-Yazdi, C. D. and Catlow, C. R. A. 2019. An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics 21(40), pp. 22331-22346. (10.1039/C9CP02968K)
• Zachariou, A. et al. 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569, pp. 1-7. (10.1016/j.apcata.2018.10.010)
• Jones, W., Wells, P. P., Gibson, E. K., Chutia, A., Silverwood, I. P., Catlow, C. R. A. and Bowker, M. 2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11(17), pp. 4334-4339. (10.1002/cctc.201900795)
• Yong, Y., Zhou, Q., Su, X., Kuang, Y., Catlow, C. R. A. and Li, X. 2019. Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study. Journal of Molecular Liquids 289, article number: 111153. (10.1016/j.molliq.2019.111153)
• Abdullah, N., Bahruji, H., Rogers, S. M., Wells, P. P., Catlow, C. R. A. and Bowker, M. 2019. Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. Physical Chemistry Chemical Physics 21(29), pp. 16154-16160. (10.1039/C9CP00826H)
• Nyathi, T. M. et al. 2019. Impact of nanoparticle-support interactions in Co3O4/Al2O3 catalysts for the preferential oxidation of carbon monoxide. ACS Catalysis 9(8), pp. 7166-7178. (10.1021/acscatal.9b00685)
• Buckeridge, J., Veal, T., Catlow, C. R. A. and Scanlon, D. O. 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100(3) (10.1103/PhysRevB.100.035207)
• Catlow, C. R. A. 2019. Computational and materials structural science. IUCrJ 6(4), pp. 501-502. (10.1107/S2052252519009114)
• Minova, I. B. et al. 2019. Elementary steps in the formation of hydrocarbons from surface methoxy groups in HZSM-5 seen by synchrotron infrared microspectroscopy. ACS Catalysis 9(7), pp. 6564-6570. (10.1021/acscatal.9b01820)
• Dann, E. K. et al. 2019. Combined spatially resolved operando spectroscopy: new insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3. Journal of Catalysis 373, pp. 201-208. (10.1016/j.jcat.2019.03.037)
• Tierney, G. F. et al. 2019. Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances 1(7), pp. 2546-2552. (10.1039/C9NA00159J)
• Hasnain, S. S. and Catlow, C. R. A. 2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377(2147), article number: 20190147. (10.1098/rsta.2019.0147)
• Quesne, M. G., Silveri, F., De Leeuw, N. H. and Catlow, C. R. A. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7, article number: 182. (10.3389/fchem.2019.00182)
• 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)
• Dann, E. K. et al. 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2, pp. 157-163. (10.1038/s41929-018-0213-3)
• Nastase, S. A., O'Malley, A. J., Catlow, C. . R. A. and Logsdail, A. J. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21(5), pp. 2639-2650. (10.1039/C8CP06736H)
• Wolf, M., Gibson, E. K., Olivier, E. J., Neethling, J. H., Catlow, C. R. A., Fischer, N. and Claeys, M. 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today, pp. -. (10.1016/j.cattod.2019.01.065)
• Greer, A. J., Taylor, S. F. R., Daly, H., Quesne, M., Catlow, C. R. A., Jacquemin, J. and Hardacre, C. 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7(3), pp. 3567-3574. (10.1021/acssuschemeng.8b05870)
• 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

• Callison, J. et al. 2018. Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles. Applied Catalysis B: Environmental 238, pp. 618-628. (10.1016/j.apcatb.2018.07.008)
• Lu, Y. et al. 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15(2), pp. 1317-1328. (10.1021/acs.jctc.8b01036)
• Logsdail, A. J., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. A. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123(13), pp. 8133-8144. (10.1021/acs.jpcc.8b07846)
• Aniagyei, A., Dzade, N. Y., Tia, R., Adei, E., Catlow, C. R. A. and de Leeuw, N. H. 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20(45), pp. 28685., article number: 28685. (10.1039/C8CP02137F)
• Hou, Q., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Sokol, A. A., Woodley, S. M. and Catlow, C. R. A. 2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6(45), pp. 12386. (10.1039/C8TC04760J)
• Walsh, A., Sokol, A. A., Buckeridge, J., Scanlon, D. O. and Catlow, C. R. A. 2018. Oxidation states and ionicity. Nature Materials 17, pp. 958-964. (10.1038/s41563-018-0165-7)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. A. 2018. The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics 20(34), pp. 21803-21808. (10.1039/C8CP04216K)
• Wang, Y. et al. 2018. Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting. Advanced Energy Materials 8(24), pp. -., article number: 1801084. (10.1002/aenm.201801084)
• Hutchings, G. J. and Catlow, C. R. 2018. Designing heterogeneous catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474(2216), article number: 20180514. (10.1098/rspa.2018.0514)
• Arrigo, R. et al. 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208, pp. 147-185. (10.1039/C8FD90013B)
• Baletto, F. et al. 2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208, pp. 575-593. (10.1039/C8FD90016G)
• Adishev, A. et al. 2018. Control of catalytic nanoparticle synthesis: general discussion. Faraday Discussions 208, pp. 471-495. (10.1039/C8FD90015A)
• Chutia, A., Willock, D. J. and Catlow, C. R. A. 2018. The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions 208, pp. 123-145. (10.1039/C8FD00002F)
• Hutchings, G. J., Catlow, C. and Turner, N. 2018. Providing sustainable catalytic solutions for a rapidly changing world [RETRACTED]. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474(2215), article number: 20180414. (10.1098/rspa.2018.0414)
• Matam, S. K. et al. 2018. The effects of MTG catalysis on methanol mobility in ZSM-5. Catalysis Science and Technology 8(13), pp. 3304-3312. (10.1039/C8CY00422F)
• Lazauskas, T. et al. 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20, pp. 13962-13973. (10.1039/C8CP00406D)
• Buckeridge, J. et al. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2(5), pp. -., article number: 54604. (10.1103/PhysRevMaterials.2.054604)
• Takada, A., Glaser, K. J., Bell, R. G. and Catlow, C. R. A. 2018. Molecular dynamics study of tridymite. IUCrJ 5(3), pp. 325-334. (10.1107/S2052252518004803)
• O'Malley, A. J., Sarwar, M., Armstrong, J., Catlow, C. R. A., Silverwood, I. P., York, A. P. E. and Hitchcock, I. 2018. Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 20(17), pp. 11976-11986. (10.1039/C8CP01022F)
• Callison, J., Rogers, S., Subramanian, N., Gianolio, D., Catlow, R., Wells, P. and Dimitratos, N. 2018. Directed Glycerol reforming through tailored platinum nanoparticles. Presented at: 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, USA, 18-22 March 2018Abstracts of Papers of the American Chemical Society, Vol. 255. American Chemical Society pp. 373.
• 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)
• Rogers, S. M., Catlow, C. R. A., Gianolio, D., Wells, P. P. and Dimitratos, N. 2018. Supported metal nanoparticles with tailored catalytic properties through sol immobilisation: applications for the hydrogenation of nitrophenols. Faraday Discussions 208, pp. 443-454. (10.1039/C7FD00216E)
• Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91, article number: 32. (10.1140/epjb/e2017-80280-7)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J. and Catlow, C. R. A. 2018. Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. Journal of Physical Chemistry C 122(11), pp. 6078-6082. (10.1021/acs.jpcc.7b12364)
• Catlow, C. R. 2018. The structural science of functional materials. IUCrJ 5(1), pp. 1-3. (10.1107/S2052252517018474)
• Gómez-Hortigüela, L., Corà, F. and Catlow, C. R. A. 2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. In: Catlow, C. R. A., Van Speybroek, V. and Van Santen, R. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier, pp. 265-295., (10.1016/B978-0-12-805057-6.00008-9)
• Mazibuko, A. F., Chauke, H. R., Ngoepe, P. E. and Catlow, C. R. A. 2018. Interatomic potential parameters for Li-Cl-Ti interaction. IOP Conference Series: Materials Science and Engineering 430, article number: 12016. (10.1088/1757-899X/430/1/012016)

2017

• Catlow, C. R. 2017. Peer reviewers need more nurturing. Nature 552(7685), pp. 293-293. (10.1038/d41586-017-08289-z)
• Catlow, C. R. A., van Santen, R. A. and Van Speybroeck, V. 2017. Preface. In: Catlow, C. R. A., Van Speybroeck, V. and Van Santen, R. A. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier, pp. xiii., (10.1016/B978-0-12-805057-6.00013-2)
• O'Malley, A., Parker, S. F. and Catlow, C. R. A. 2017. Neutron spectroscopy as a tool in catalytic science. Chemical Communications 53(90), pp. 12164-12176. (10.1039/C7CC05982E)
• Logsdail, A. J., Downing, C. A., Catlow, C. R. A. and Sokol, A. A. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690, pp. 47-53. (10.1016/j.cplett.2017.10.027)
• Taylor, F. H., Buckeridge, J. and Catlow, C. R. A. 2017. Screening divalent metals for A- and B-site dopants in LaFeO3. Chemistry of Materials 29(19), pp. 8147-8157. (10.1021/acs.chemmater.7b01993)
• Catlow, C. R. 2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.
• Dann, E. K. et al. 2017. Combined in situ XAFS/DRIFTS studies of the evolution of nanoparticle structures from molecular precursors. Chemistry of Materials 29(17), pp. 7515-7523. (10.1021/acs.chemmater.7b02552)
• Chutia, A. et al. 2017. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics 19(40), pp. 27191-27203. (10.1039/C7CP04144F)
• Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A. and De Leeuw, N. 2017. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics 19(29), pp. 19478-19486. (10.1039/C7CP03466K)
• Gibson, E. K. et al. 2017. Probing the role of a non-thermal plasma (NTP) in the hybrid NTP catalytic oxidation of methane. Angewandte Chemie International Edition 56(32), pp. 9351-9355. (10.1002/anie.201703550)
• O'Malley, A. J. and Catlow, C. R. A. 2017. Sorbate dynamics in zeolite catalysts. In: Fernandez-Alonso, F. and Price, D. eds. Neutron Scattering - Applications in Biology, Chemistry, and Materials Science., Vol. 49. Experimental Methods in the Physical Sciences Elsevier, pp. 349-401., (10.1016/B978-0-12-805324-9.00006-6)
• Mora-Fonz, D., Lazauskas, T., Woodley, S. M., Bromley, S. T., Catlow, C. R. A. and Sokol, A. A. 2017. Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case. Journal of Physical Chemistry C 121(31), pp. 16831-16844. (10.1021/acs.jpcc.7b04502)
• Laassiri, S., Zeinalipour-Yazdi, C. D., Catlow, C. R. A. and Hargreaves, J. S. J. 2017. Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today 286, pp. 147-154. (10.1016/j.cattod.2016.06.035)
• Zeinalipour-Yazdi, C. D. and Catlow, C. R. 2017. A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N. Catalysis Letters 147(7), pp. 1820-1826. (10.1007/s10562-017-2080-y)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J., Laassiri, S. and Catlow, C. R. 2017. DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics 19, pp. 11968-11974. (10.1039/C7CP00806F)
• Adedigba, A., Sankar, G., Catlow, C. R., Du, Y., Xi, S. and Borgna, A. 2017. On the synthesis and performance of hierarchical nanoporous TS-1 catalysts. Microporous and Mesoporous Materials 244, pp. 83-92. (10.1016/j.micromeso.2017.02.048)
• Mora-Fonz, D., Lazauskas, T., Farrow, M. R., Catlow, C. R. A., Woodley, S. M. and Sokol, A. A. 2017. Why are Polar surfaces of ZnO stable?. Chemistry of Materials 29(12), pp. 5306-5320. (10.1021/acs.chemmater.7b01487)
• Catlow, C. R. 2017. Developments in the structural science of materials. IUCrJ 4(3), pp. 199-201. (10.1107/S2052252517006145)
• Potter, M. E. et al. 2017. Understanding the role of molecular diffusion and catalytic selectivity in liquid-phase Beckmann rearrangement. ACS Catalysis 7(4), pp. 2926-2934. (10.1021/acscatal.6b03641)
• Farrow, M. R. et al. 2017. Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi a Applications and Materials Science 214(4), article number: 1600440. (10.1002/pssa.201600440)
• Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. and De Leeuw, N. H. 2017. Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science 400, pp. 293-303. (10.1016/j.apsusc.2016.12.187)
• Malta, G. et al. 2017. Identification of single-site gold catalysis in acetylene hydrochlorination. Science 355(6332), pp. 1399-1403. (10.1126/science.aal3439)
• Boateng, I. W., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. and De Leeuw, N. 2017. A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface. Physical Chemistry Chemical Physics 2017(10), pp. 7399-7409. (10.1039/C6CP08698E)
• Suwardiyanto, S. et al. 2017. An assessment of hydrocarbon species in the methanol-to-hydrocarbon reaction over a ZSM-5 catalyst. Faraday Discussions 197, pp. 447-471. (10.1039/C6FD00195E)
• Rogers, S. M. et al. 2017. Tandem site and size controlled Pd nanoparticles for the directed hydrogenation of furfural. ACS Catalysis 7, pp. 2266-2274. (10.1021/acscatal.6b03190)
• Bhatt, J. S., Chutia, A., Catlow, C. R. A. and Coppens, M. 2017. Quantum and statistical mechanical simulations for porous catalyst modelling. In: Hutchings, G. J. et al. eds. Modern Developments in Catalysis. World Scientific Publishing, pp. 253-288., (10.1142/9781786341228_0008)

2016

• Taylor, F. H., Buckeridge, J. and Catlow, C. R. A. 2016. Defects and oxide ion migration in the solid oxide fuel cell cathode material LaFeO3. Chemistry of Materials 28(22), pp. 8210-8220. (10.1021/acs.chemmater.6b03048)
• Gould, A. L., Rossi, K., Catlow, C. R. A., Baletto, F. and Logsdail, A. J. 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7(21), pp. 4414-4419. (10.1021/acs.jpclett.6b02181)
• Subramanian, N. D., Callison, J., Catlow, C. R., Wells, P. P. and Dimitratos, N. 2016. Optimised hydrogen production by aqueous phase reforming of glycerol on Pt/Al2O3. International Journal of Hydrogen Energy 41(41), pp. 18441-18450. (10.1016/j.ijhydene.2016.08.081)
• Chutia, A. et al. 2016. Adsorption of formate species on Cu(h,k,l) low index surfaces. Surface Science 653, pp. 45-54. (10.1016/j.susc.2016.05.002)
• Logsdail, A., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18(41), pp. 28648-28660. (10.1039/C6CP04622C)
• Nguyen, H. K. D., Sankar, G. and Catlow, C. R. A. 2016. Effects of the synthetic condition on the stability, particle size and redox chemistry of nanoporous CoAlPO-34. Journal of Porous Materials 24(3), pp. 567-572. (10.1007/s10934-016-0292-y)
• Tanguay, J. S. et al. 2016. High risk of neutropenia for hormone-naive prostate cancer patients receiving STAMPEDE-style upfront Docetaxel chemotherapy in usual clinical practice. Clinical Oncology 28(9), pp. 611-611. (10.1016/j.clon.2016.03.006)
• Farrow, M. R., Catlow, C. R., Sokol, A. A. and Woodley, S. M. 2016. Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids. Materials Science in Semiconductor Processing 42, pp. 147. (10.1016/j.mssp.2015.08.023)
• Catlow, C. R. A. 2016. Prediction of rate constants for catalytic reactions with chemical accuracy. Angewandte Chemie International Edition 55(32), pp. 9132-9133. (10.1002/anie.201603930)
• O'Malley, A. J., Garcia Sakai, V., Silverwood, I. P., Dimitratos, N., Parker, S. and Catlow, C. R. 2016. Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 18(26), pp. 17294-17302. (10.1039/C6CP01151A)
• Catlow, C. R. A. 2016. Challenges in the structural science of materials. IUCrJ 3(4), pp. 226-227. (10.1107/S2052252516010022)
• Roffey, A. et al. 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8(21), pp. 11067-11075. (10.1039/C6NR00053C)
• Rogers, S. et al. 2016. The adsorbed state of a thiol on palladium nanoparticles. Physical Chemistry Chemical Physics 18, pp. 17265-17271. (10.1039/C6CP00957C)
• Awuah, J. B., Dzade, N., Tia, R., Adei, E., Kwakye-Awuah, B., Catlow, C. R. and de Leeuw, N. 2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18(16), pp. 11297-11305. (10.1039/C6CP00190D)
• Mohammed, K. M. H. et al. 2016. Design and control of Lewis acid sites in Sn-substituted microporous architectures. Journal of Materials Chemistry A 4(15), pp. 5706-5712. (10.1039/C5TA10283A)
• Callear, S. K., Silverwood, I. P., Chutia, A., Catlow, C. R. and Parker, S. F. 2016. The reaction of formic acid with RaneyTM copper. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472(2188), pp. -., article number: 20160126. (10.1098/rspa.2016.0126)
• Buckeridge, J., Jevdokimovs, D., Catlow, C. R. and Sokol, A. A. 2016. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B 93(12), pp. -., article number: 125205. (10.1103/PhysRevB.93.125205)
• Hutchings, G. J., Catlow, C. R., Hardacre, C. and Davidson, M. G. 2016. Catalysis making the world a better place: satellite meeting. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 374(2061), pp. -., article number: 20150358. (10.1098/rsta.2015.0358)
• Silverwood, I. P. et al. 2016. Towards microfluidic reactors for in situ synchrotron infrared studies. Review of Scientific Instruments 87(2), article number: 24101. (10.1063/1.4941825)
• O'Malley, A. J., Parker, S. F., Chutia, A., Farrow, M. R., Silverwood, I. P., García-Sakai, V. and Catlow, C. R. 2016. Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process. Chemical Communications 52(14), pp. 2897-2900. (10.1039/C5CC08956E)
• Silverwood, I. P., Rogers, S. M., Callear, S. K., Parker, S. F. and Catlow, C. R. 2016. Evidence for a surface gold hydride on a nanostructured gold catalyst. Chemical Communications 52(3), pp. 533. (10.1039/C5CC06118K)

2015

• Logsdail, A., Mora-Fonz, D., Scanlon, D. O. and Catlow, C. R. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642, pp. 58-65. (10.1016/j.susc.2015.06.012)
• Chen, H. T., Wang, C., Wu, X. and Catlow, C. R. 2015. Iridicycle-catalysed imine reduction: an experimental and computational study of the mechanism. Chemistry: A European Journal 21(46), pp. 16564-16577. (10.1002/chem.201501074)
• O'Malley, A. J., Catlow, C. R., Monkenbusch, M. and Jobic, H. 2015. Diffusion of isobutane in silicalite: a neutron spin-echo and molecular dynamics simulation study. Journal of Physical Chemistry C 119(48), pp. 26999-27006. (10.1021/acs.jpcc.5b08048)
• Gould, A. L., Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119(41), pp. 23685-23697. (10.1021/acs.jpcc.5b03577)
• Gould, A. L., Kadkhodazadeh, S., Wagner, J. B., Catlow, C. R., Logsdail, A. and Di Vece, M. 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119(41), pp. 23767-23773. (10.1021/acs.jpcc.5b07324)
• Zeinalipour-Yazdi, C. D., Hargreaves, J. S. J. and Catlow, C. R. 2015. Nitrogen activation in a Mars-van Krevelen mechanism for ammonia synthesis on Co3Mo3N. Journal of Physical Chemistry C 119(51), pp. 28368-28376. (10.1021/acs.jpcc.5b06811)
• Chaopradith, D. T., Scanlon, D. O. and Catlow, C. R. 2015. Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C 119(39), pp. 22526-22533. (10.1021/acs.jpcc.5b06825)
• Catlow, C. 2015. Modelling and predicting crystal structures. Interdisciplinary Science Reviews 40(3), pp. 294-307. (10.1179/0308018815Z.000000000119)
• Catlow, C. R. et al. 2015. Comment on "Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals" Reply [Letter]. Physical Review Letters 115(2), article number: 29702. (10.1103/PhysRevLett.115.029702)
• Catlow, C. R. 2015. Recent developments in the structural science of materials. IUCrJ 2(4), pp. 384-386. (10.1107/S2052252515010891)
• Rogers, S. M. et al. 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5(7), pp. 4377-4384. (10.1021/acscatal.5b00754)
• Buckeridge, J. et al. 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27(11), pp. 3844-3851. (10.1021/acs.chemmater.5b00230)
• Mora-Fonz, D., Buckeridge, J., Logsdail, A., Scanlon, D. O., Sokol, A. A., Woodley, S. and Catlow, C. R. 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119(21), pp. 11598-11611. (10.1021/acs.jpcc.5b01331)
• Van Speybroeck, V., Hemelsoet, K., Joos, L. and Catlow, C. R. 2015. Advances in theory and their application within the field of zeolite chemistry. Chemical Society Reviews 44(20), pp. 7044-7111. (10.1039/C5CS00029G)
• 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)
• Gibson, E. K. et al. 2015. Restructuring of AuPd nanoparticles studied by a combined XAFS/DRIFTS approach. Chemistry of Materials 27(10), pp. 3714-3720. (10.1021/acs.chemmater.5b00866)
• Jiang, N., Woodley, S. M. and Catlow, C. R. 2015. Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3. Journal of Materials Chemistry C 3(18), pp. 4787-4793. (10.1039/C4TC02759K)
• Morgan Stewart, H., Shevlin, S. A. and Catlow, C. 2015. Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge. Nano Letters 15(3), pp. 2006-2010. (10.1021/nl504861w)
• Catlow, C. R. 2015. Synchrotron radiation techniques in materials and environmental science. Philosophical Transactions- Royal Society of London Series a Mathematical Physical and Engineering Sciences 373(2036), article number: 20130162. (10.1098/rsta.2013.0162)
• Cooper, C. S., Oldman, R. J. and Catlow, C. R. 2015. Oxidative methane activation over yttrium stabilised zirconia. Chemical Communications- Royal Society of Chemistry 51(27), pp. 5856-5859. (10.1039/C4CC09010A)
• Buckeridge, J., Catlow, C. and Scanlon, D. O. 2015. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters 114, article number: 16405. (10.1103/PhysRevLett.114.016405)
• O'Malley, A. J. and Catlow, C. R. 2015. Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17(3), pp. 1943-1948. (10.1039/C4CP04898A)

2014

• Brookes, C. et al. 2014. The nature of the molybdenum surface in iron molybdate. The active phase in selective methanol oxidation. Journal of Physical Chemistry C 118(45), pp. 26155-26161. (10.1021/jp5081753)
• Catlow, C. R., Deacon-Smith, D. E., Scanlon, D. O., Sokol, A. A. and Woodley, S. M. 2014. Interlayer cation exchange stabilizes polar perovskite surfaces. Advanced Materials 26(42), pp. 7252-7256. (10.1002/adma.201401858)
• Woodley, S. M. and Catlow, C. 2014. High performance computing in the chemistry of materials. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), article number: 21001. (10.1039/C4CP90126F)
• Sokol, A. A., Farrow, M. R., Buckeridge, J., Logsdail, A., Catlow, C., Scanlon, O. and Woodley, S. M. 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21098-21105. (10.1039/C4CP01900H)
• Downing, C. A., Sokol, A. A. and Catlow, C. 2014. The reactivity of CO2 and H-2 at trapped electron sites at an oxide surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21153-21156. (10.1039/C4CP02610A)
• 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)
• Logsdail, A., Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90(15), article number: 155106. (10.1103/PhysRevB.90.155106)
• Han, X., Stewart, H. M., Shevlin, S. A. and Catlow, C. 2014. Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters 14(8), pp. 4607-4614. (10.1021/nl501658d)
• Berger, D. et al. 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141(2), article number: 24105. (10.1063/1.4885816)
• Catlow, C. R. 2014. Crystallography, materials and computation. IUCrJ 1(4), pp. 200-201. (10.1107/S2052252514014122)
• Farrow, M., Buckeridge, J., Catlow, C. R., Logsdail, A., Scanlon, D., Sokol, A. and Woodley, S. 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2(2), pp. 248-263. (10.3390/inorganics2020248)
• Su, R. et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8(4), pp. 3490-3497. (10.1021/nn500963m)
• Catlow, C. R., Gould, A., Heard, C. and Logsdail, A. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21049-21061. (10.1039/C4CP00753K)
• Catlow, C. R., Butler, K. T., Buckeridge, J. and Walsh, A. 2014. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B 89(11), article number: 115320. (10.1103/PhysRevB.89.115320)
• Scanlon, D. O., Buckeridge, J. and Catlow, C. 2014. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe. Journal of Materials Chemistry C 2(17), pp. 3429-3438. (10.1039/c4tc00096j)
• Catlow, C. R., Buckeridge, J., Scanlon, D., Veal, T., Ashwin, M. and Walsh, A. 2014. N incorporation and associated localized vibrational modes in GaSb. Physical Review B 89(1), article number: 14107. (10.1103/PhysRevB.89.014107)
• Buckeridge, J., Scanlon, D. O., Walsh, A. and Catlow, C. 2014. Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Computer Physics Communications 185(1), pp. 330-338. (10.1016/j.cpc.2013.08.026)

2013

• Downing, C., Sokol, A. and Catlow, C. R. 2013. The reactivity of CO2 on the MgO(100) surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(1), pp. 184-195. (10.1039/C3CP53458H)
• Scanlon, D. O. et al. 2013. Band alignment of rutile and anatase TiO2. Nature Materials 12(9), pp. 798-801. (10.1038/nmat3697)