Willock, David - Cardiff University

个人简介

PhD, Queen Mary and Westfield College, London., Dept. Physics, (1991, E.G. Wilson), PDRAs UCL (S.L.Price), Royal Institution (C.R.A.Catlow), Daresbury Labs. (M.Leslie), Leverhulme Centre, Liverpool (G.J.Hutchings). Appointed Lecturer in Cardiff (1998) promoted to Senior Lecturer (2003). Member of RSC (CChem), IOP (CPhys), SCI, ACS

研究领域

David Willock's research group is concerned with the use of computer simulation to understand materials with a particular focus on catalysis and related areas. Heterogeneous catalysis depends on the adsorption and reaction of molecules at a surface. The main materials of interest are metals, oxides, microporous structures and supported metal nanoparticles with calculations aimed at understanding the properties of these systems and the reactions that are catalysed on their surfaces. Simulation of structure and properties at the molecular level is carried out using a combination of quantum chemical and atomic forcefield methodology. The development of Monte Carlo simulation for host/guest systems has allowed us to explore templating and shape selectivity in zeolites and to generate new models of the pore structure of polymer materials. Periodic DFT has been applied to the adsorption and isomerisation of ketones on Pt surfaces and the reactions of molecules at defects on oxides. In most cases collaboration with colleagues in spectroscopy, surface science and catalysis has been used to gain insight into the accuracy of the modelling protocols and provide a more rounded description of the "real world" system.

近期论文

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Alsaiari, R.et al. 2017. The effect of ring size on the selective carboxylation of cycloalkene oxides. Catalysis Science & Technology (10.1039/C6CY02448C) pdf Ishikawa, S.et al. 2017. Identification of the catalytically active component of Cu–Zr–O catalyst for the hydrogenation of levulinic acid to γ-valerolactone. Green Chemistry 19(1), pp. 225-236. (10.1039/C6GC02598F) pdf Akramaz, A.et al. 2016. Gas phase stabiliser-free production of hydrogen peroxide using supported gold-palladium catalysts. Chemical Science (10.1039/C6SC01332E) pdf Jones, D.et al. 2016. The conversion of levulinic acid into ?-valerolactone using Cu?ZrO2catalysts. Catalysis Science & Technology 6(15), pp. 6022-6030. (10.1039/C6CY00382F) Zeinalipour-Yazdil, C.et al. 2016. CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surface Science 646, pp. 210-220. (10.1016/j.susc.2015.07.014) Ye, J.et al. 2016. Explicit detection of the mechanism of platinum nanoparticle shape control by polyvinylpyrrolidone. Journal of Physical Chemistry C 120(14), pp. 7532-7542. (10.1021/acs.jpcc.5b10910) pdf Guan, S.et al. 2016. Structure sensitivity in Catalytic Hydrogenation at Platinum Surfaces Measured by Shell-Isolated Nanoparticle Enhanced Raman Spectroscopy (SHINERS). ACS Catalysis 6, pp. 1822-1832. (10.1021/acscatal.5b02872) Hoh, S.et al. 2015. A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect of supported Au nanoparticles. Research on Chemical Intermediates 41(12), pp. 9587-9601. (10.1007/s11164-015-1984-7) Booyens, S.et al. 2015. The adsorption of ethene on Fe(1 1 1) and surface carbide formation. Catalysis Today 244, pp. 122-129. (10.1016/j.cattod.2014.06.025) Nowicka, E.et al. 2015. Selective oxidation of alkyl-substituted polyaromatics using ruthenium-ion-catalyzed oxidation. Chemistry - a European Journal 21(11), pp. 4169. (10.1002/chem.201406658) Nowicka, E.et al. 2015. Selective oxidation of alkyl-substituted polyaromatics using ruthenium-ion-catalyzed oxidation. Chemistry - a European Journal 21(11), pp. 4285-4293. (10.1002/chem.201405831) Burgess, R.et al. 2015. The functionalisation of graphite surfaces with nitric acid: Identification of functional groups and their effects on gold deposition. Journal of Catalysis 323, pp. 10-18. (10.1016/j.jcat.2014.12.021) pdf Booyens, S., Bowker, M. and Willock, D. J. 2014. The adsorption and dissociation of CO on Fe(111). Surface Science 625, pp. 69-83. (10.1016/j.susc.2014.02.019)