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Yr Athro David Willock
Athro Cemeg Gyfrifiadurol a Ffisegol
- Ar gael fel goruchwyliwr ôl-raddedig
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Research Groups: Theoretical and Computational Chemistry and Physical Chemistry Personal Web Sites: CCI, http://novacam.eu/ David Willock$acirc; 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 $acirc; real world$acirc; system. For more information, click on the 'Research' tab above. CH3105 Techniques and Methods in Chemistry CH3204 Symmetry, Spectroscopy and Quantum Mechanics CH3304 Advanced Physical Chemistry CHT103 Mathematics for chemists CHT109 Applications of computational chemistry to materials science CHT314 Exploring Selected Applications in Molecular ModellingLinks
Research Interests
Teaching
Cyhoeddiad
2023
- Guadix-Montero, S. et al. 2023. Ruthenium ion catalysed C–C bond activation in lignin model compounds – towards lignin depolymerisation. Catalysis Science & Technology 13, pp. 5912-5923. (10.1039/d3cy00076a)
- Carter, J. H. et al. 2023. The selective oxidation of methane to methanol using in situ generated H 2 O 2 over palladium-based bimetallic catalysts †. Catalysis Science & Technology (10.1039/d3cy00116d)
- Dummer, N. F. et al. 2023. Methane oxidation to methanol. Chemical Reviews 9, pp. 6359-6411. (10.1021/acs.chemrev.2c00439)
- Willock, D. 2023. Crystal binding (interatomic forces): Metallic bonding and crystals. In: Reference Module in Materials Science and Materials Engineering. Elsevier, (10.1016/B978-0-323-90800-9.00193-1)
- Damoyi, N. E., Friedrich, H. B., Kruger, G. H. and Willock, D. J. 2023. A DFT study of the catalytic ODH of n-hexane over a cluster model of vanadium oxide. Molecular Catalysis 541, article number: 113078. (10.1016/j.mcat.2023.113078)
- Lombard, C. J., van Sittert, C. G. C. E., Mugo, J. N., Perry, C. and Willock, D. 2023. Computational investigation of α-SiO 2 surfaces as a support for Pd †. Physical Chemistry Chemical Physics (10.1039/d2cp04722e)
2022
- Smith, L. R., Douthwaite, M., Mugford, K., Dummer, N. F., Willock, D. J., Hutchings, G. J. and Taylor, S. H. 2022. Recent advances on the valorization of glycerol into alcohols. Energies 15(17), article number: e6250. (10.3390/en15176250)
- Taylor, S., Carter, J., Dummer, N., Nasrallah, A., Willock, D. and Hutchings, G. 2022. Selective oxidation of methane to oxygenates using heterogeneous catalysts. In: Li, L. and Hargreaves, J. eds. Heterogeneous Catalysis for Sustainable Energy. Weinheim: Wiley, pp. 183-203.
- Mandal, S., Nanavati, S. P., Willock, D. J. and Ananthakrishnan, R. 2022. Band gap engineering of amine functionalized Ag(I)-based coordination polymers and their plasmonic Ag0 coupled novel visible light driven photo-redox system for selective oxidation of benzyl alcohol. Applied Catalysis B: Environmental 303, article number: 120821. (10.1016/j.apcatb.2021.120821)
- Douthwaite, M., Zhang, B., Iqbal, S., Miedziak, P. J., Bartley, J. K., Willock, D. J. and Hutchings, G. J. 2022. Transfer hydrogenation of methyl levulinate with methanol to gamma valerolactone over Cu-ZrO2: A sustainable approach to liquid fuels. Catalysis Communications 164, article number: 106430. (10.1016/j.catcom.2022.106430)
- Qi, G. et al. 2022. Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2. Nature Catalysis 5 (10.1038/s41929-021-00725-8)
2021
- Bowden, B., Davies-Jones, J. A., Davies, M., Davies, P. R., Morgan, D. J., Sainna, M. A. and Willock, D. J. 2021. Investigating the effects of surface adsorbates on gold and palladium deposition on carbon. Topics in Catalysis 64, pp. 1041-1051. (10.1007/s11244-021-01423-2)
- Agarwal, N. et al. 2021. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 381, pp. 76-85. (10.1016/j.cattod.2020.09.001)
- 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)
- Nowicka, E. et al. 2021. Controlled reduction of aromaticity of alkylated polyaromatic compounds by selective oxidation using H2WO4, H3PO4 and H2O2: A route for upgrading heavy oil fractions. New Journal of Chemistry 45(31), pp. 13885-13892. (10.1039/D1NJ01986D)
- Freakley, S. J., Dimitratos, N., Willock, D. J., Taylor, S. H., Kiely, C. J. and Hutchings, G. J. 2021. Methane oxidation to methanol in water. Accounts of Chemical Research 54(11), pp. 2614–2623. (10.1021/acs.accounts.1c00129)
- 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)
- Guan, S. et al. 2021. The interaction of CO with a copper(ii) chloride oxy-chlorination catalyst. Faraday Discussions 229, pp. 318-340. (10.1039/D0FD00014K)
- 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)
2020
- Devlia, J., Smith, L., Douthwaite, M., Taylor, S. H., Willock, D. J., Hutchings, G. J. and Dummer, N. F. 2020. The formation of methanol from glycerol bio-waste over doped ceria based catalysts. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378(2176), article number: 20200059. (10.1098/rsta.2020.0059)
- 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)
- 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)
2019
- Mandal, S., Nanavati, S. P., Willock, D. J. and Ananthakrishnan, R. 2019. Photoactive Ag(I)-based coordination polymer as a potential semiconductor for photocatalytic water splitting and environmental remediation: experimental and theoretical approach. Journal of Physical Chemistry C 123(39), pp. 23940-23950. (10.1021/acs.jpcc.9b04957)
- Orlowski, I. et al. 2019. The hydrogenation of levulinic acid to γ-valerolactone over Cu-ZrO2 catalysts prepared by a pH-gradient methodology. Journal of Energy Chemistry 36, pp. 15-24. (10.1016/j.jechem.2019.01.015)
- Smith, P. J. et al. 2019. Investigating the Influence of Reaction Conditions and the Properties of Ceria for the Valorisation of Glycerol. Energies 12(7), article number: 1359. (10.3390/en12071359)
- Hirayama, J. et al. 2019. The effects of dopants on the Cu-ZrO2 catalysed hydrogenation of levulinic acid. Journal of Physical Chemistry C 123(13), pp. 7879-7888. (10.1021/acs.jpcc.8b07108)
- García, T. et al. 2019. The key role of nanocasting in gold-based Fe2 O3 nanocasted catalysts for oxygen activation at the metal-support interface. ChemCatChem 11(7), pp. 1915-1927. (10.1002/cctc.201900210)
- Smith, L. R. et al. 2019. New insights for the valorisation of glycerol over MgO catalysts in the gas-phase. Catalysis Science and Technology 9, pp. 1464-1475., article number: 6. (10.1039/C8CY02214C)
2018
- Nowicka, E. et al. 2018. Mechanistic insights into selective oxidation of polyaromatic compounds using RICO chemistry. Chemistry - A European Journal 24(47), pp. 12359-12369. (10.1002/chem.201800423)
- 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)
- Guan, S. et al. 2018. Structural behaviour of copper chloride catalysts during the chlorination of CO to phosgene. Faraday Discussions 208, pp. 67-85. (10.1039/C8FD00005K)
- 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)
- Jones, M., Hutchings, G., Willock, D. J., Scott, J. and Taylor, S. H. 2018. Zinc promoted alumina catalysts for the fluorination of chlorofluorocarbons. Journal of Catalysis 364, pp. 102-111. (10.1016/j.jcat.2018.05.012)
- Damoyi, N. E., Friedrich, H. B., Kruger, G. H. and Willock, D. 2018. A DFT mechanistic study of the ODH of n -hexane over isolated H 3 VO 4. Molecular Catalysis 452, pp. 83-92. (10.1016/j.mcat.2018.03.019)
- Agarwal, N. et al. 2018. Low temperature selective methane oxidation to methanol utilizing molecular oxygen with gold palladium colloidal catalysts. 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. 35.
- Nowicka, E. et al. 2018. Elucidating the role of CO2 in the soft oxidative dehydrogenation of propane over ceria-based catalysts. ACS Catalysis 8, pp. 3454-3468. (10.1021/acscatal.7b03805)
- Jones, D. et al. 2018. xNi–yCu–ZrO2 catalysts for the hydrogenation of levulinic acid to gamma valorlactone. Catalysis, Structure & Reactivity 4(1), pp. 12-23. (10.1080/2055074X.2018.1433598)
- Chow, Y. K. et al. 2018. A kinetic study of methane partial oxidation over FeZSM-5 using N2O as an oxidant. ChemPhysChem 19(4), pp. 402-411. (10.1002/cphc.201701202)
- Williams, C. et al. 2018. Selective oxidation of methane to methanol using supported AuPd catalysts prepared by stabilizer-free sol-immobilization. ACS Catalysis, pp. 2567-2576. (10.1021/acscatal.7b04417)
- Chow, Y. K. et al. 2018. Investigating the influence of acid sites in continuous methane oxidation with N2O over Fe/MFI zeolites. Catalysis Science and Technology 2018(8), pp. 154-163. (10.1039/C7CY01769C)
2017
- Taylor, S. H. et al. 2017. Oxidation of polynuclear aromatic hydrocarbons using ruthenium ion catalyzed oxidation: The role of aromatic ring number in reaction kinetics and product distribution. Chemistry - a European Journal (10.1002/chem.201704133)
- Agarwal, N. et al. 2017. Aqueous Au-Pd colloids catalyze selective CH4 oxidation to CH3OH with O2 under mild conditions. Science 358(6360), pp. 223-227. (10.1126/science.aan6515)
- 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)
- Damoyi, N., Friedrich, H., Kruger, H. and Willock, D. J. 2017. Density functional theory studies of the uncatalysed gas-phase oxidative dehydrogenation conversion of n -hexane to hexenes. Computational and Theoretical Chemistry 1114, pp. 153-164. (10.1016/j.comptc.2017.05.026)
- Alsaiari, R. et al. 2017. The effect of ring size on the selective carboxylation of cycloalkene oxides. Catalysis Science & Technology 2017(6), pp. 1433-1439. (10.1039/C6CY02448C)
- 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)
2016
- Akram, A. et al. 2016. Gas phase stabiliser-free production of hydrogen peroxide using supported gold-palladium catalysts. Chemical Science 7(9), pp. 5833-5837. (10.1039/C6SC01332E)
- Jones, D. et al. 2016. The conversion of levulinic acid into γ-valerolactone using Cu/ZrO2catalysts. Catalysis Science & Technology 6(15), pp. 6022-6030. (10.1039/C6CY00382F)
- Ye, J., Attard, G. A., Brew, A., Zhou, Z., Sun, S., Morgan, D. J. and Willock, D. J. 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)
- Zeinalipour-Yazdil, C. D., Willock, D. J., Thomas, L., Wilson, K. and Lee, A. F. 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)
- Guan, S., Donovan-Sheppard, O., Reece, C., Willock, D. J., Wain, A. J. and Attard, G. A. 2016. Structure sensitivity in catalytic hydrogenation at platinum surfaces measured by shell-isolated nanoparticle enhanced Raman spectroscopy (SHINERS). ACS Catalysis 6(3), pp. 1822-1832. (10.1021/acscatal.5b02872)
2015
- Hoh, S., Thomas, L., Jones, G. and Willock, D. J. 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., Gilbert, L., Willock, D. and Bowker, M. 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)
- 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)
- 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)
- Nowicka, E. et al. 2015. Selective oxidation of alkyl-substituted polyaromatics using ruthenium-ion-catalyzed oxidation [Cover Profile]. Chemistry - A European Journal 21(11), pp. 4169. (10.1002/chem.201406658)
2014
- Buono, C. et al. 2014. Spectroscopic and atomic force studies of the functionalisation of carbon surfaces: new insights into the role of the surface topography and specific chemical states. Faraday Discussions 173, pp. 257-272. (10.1039/c4fd00061g)
- 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)
- Zeinalipour-Yazdi, C., Willock, D. J., Machado, A., Wilson, K. and Lee, A. F. 2014. Impact of co-adsorbed oxygen on crotonaldehyde adsorption over gold nanoclusters: a computational study. Physical Chemistry Chemical Physics 16(23), pp. 11202-11210. (10.1039/c3cp53691b)
- Holden, D., Jelfs, K. E., Trewin, A., Willock, D. J., Harancayck, M. and Cooper, A. I. 2014. Gas diffusion in a porous organic cage: analysis of dynamic pore connectivity using molecular dynamics simulations. Journal of Physical Chemistry C 118(24), pp. 12734-12743. (10.1021/jp500293s)
- Miedziak, P. J. et al. 2014. Base-free glucose oxidation using air with supported gold catalysts. Green Chemistry 16(6), pp. 3132-3141. (10.1039/c4gc00087k)
- Haider, M. et al. 2014. The effect of grafting zirconia and ceria onto alumina as a support for silicotungstic acid for the catalytic dehydration of glycerol to acrolein. Chemistry - a European Journal 20(6), pp. 1743-1752. (10.1002/chem.201302348)
- Alshammari, H., Miedziak, P. J., Davies, T. E., Willock, D. J., Knight, D. W. and Hutchings, G. J. 2014. Initiator-free hydrocarbon oxidation using supported gold nanoparticlec. Catalysis Science and Technology -Cambridge- 4(4), pp. 908-911. (10.1039/c4cy00088a)
- Reece, C., Willock, D. J. and Trewin, A. 2014. Modelling analysis of the structure and porosity of covalent triazine-based frameworks. Physical Chemistry Chemical Physics 17(2), pp. 817-823. (10.1039/C4CP04046E)
- Meleshko, G., Kulhavy, J., Paul, A., Willock, D. J. and Platts, J. A. 2014. All-atom molecular dynamics simulation of HPMA polymers. RSC Advances 4(14), pp. 7003-7012. (10.1039/c3ra46386a)
2013
- Ab Rahim, M. H. et al. 2013. Systematic study of the oxidation of methane using supported gold palladium nanoparticles under mild aqueous conditions. Topics in Catalysis 56(18-20), pp. 1843-1857. (10.1007/s11244-013-0121-3)
- Forde, M. M. et al. 2013. Partial oxidation of ethane to oxygenates using Fe- and Cu-containing ZSM-5. Journal of the American Chemical Society 135(30), pp. 11087-11099., article number: 130716133536007. (10.1021/ja403060n)
- Hammond, C. et al. 2013. Elucidation and evolution of the active component within Cu/Fe/ZSM-5 for catalytic methane oxidation: from synthesis to catalysis. ACS Catalysis 3(4), pp. 689-699. (10.1021/cs3007999)
- Ryabenkova, Y. et al. 2013. The selective oxidation of 1,2-propanediol to lactic acid using mild conditions and gold-based nanoparticulate catalysts. Catalysis Today 203, pp. 139-145. (10.1016/j.cattod.2012.05.037)
- Ab Rahim, M. H. et al. 2013. Oxidation of methane to methanol with hydrogen peroxide using supported gold-palladium alloy nanoparticles. Angewandte Chemie - International Edition 52(4), pp. 1280-1284. (10.1002/anie.201207717)
- Hammond, C. et al. 2013. Aqueous-phase methane oxidation over Fe-MFI zeolites: promotion through isomorphous framework substitution. ACS Catalysis 3(8), pp. 1835-1844., article number: 130702113713003. (10.1021/cs400288b)
- Alshammari, H. M., Miedziak, P. J., Knight, D. W., Willock, D. J. and Hutchings, G. J. 2013. The effect of ring size on the selective oxidation of cycloalkenes using supported metal catalysts. Catalysis Science & Technology 3(6), pp. 1531-1539. (10.1039/c3cy20864h)
2012
- Ryabenkova, Y. et al. 2012. The Selective Oxidation of 1,2-Propanediol by Supported Gold-Based Nanoparticulate Catalysts. Topics in Catalysis 55(19-20), pp. 1283-1288. (10.1007/s11244-012-9909-9)
- Hammond, C. et al. 2012. Catalytic and mechanistic insights of the low-temperature selective oxidation of methane over Cu-promoted Fe-ZSM-5. Chemistry - a European Journal 18(49), pp. 15735-15745. (10.1002/chem.201202802)
- Holden, D., Jelfs, K. E., Cooper, A. I., Trewin, A. and Willock, D. J. 2012. Bespoke force field for simulating the molecular dynamics of porous organic cages. Journal of Physical Chemistry. C 116(31), pp. 16639-16651. (10.1021/jp305129w)
- Platts, J. A., Maarof, H., Harris, K. D. M., Lim, G. K. and Willock, D. J. 2012. The effect of intermolecular hydrogen bonding on the planarity of amides. Physical Chemistry Chemical Physics 14(34), pp. 11944-11952. (10.1039/c2cp41716b)
- Hammond, C. et al. 2012. Direct catalytic conversion of methane to methanol in an aqueous medium by using copper-promoted Fe-ZSM-5. Angewandte Chemie - International Edition 51(21), pp. 5129-5133. (10.1002/anie.201108706)
- Haider, M. et al. 2012. Rubidium- and caesium-doped silicotungstic acid catalysts supported on alumina for the catalytic dehydration of glycerol to acrolein. Journal of Catalysis 286, pp. 206-213. (10.1016/j.jcat.2011.11.004)
- Saiman, M. I. et al. 2012. Involvement of surface-bound radicals in the oxidation of toluene using supported Au-Pd nanoparticles. Angewandte Chemie. International Edition 51(24), pp. 5981-5985. (10.1002/anie.201201059)
- Kotionova, T. et al. 2012. Oxidative Esterification of Homologous 1,3-Propanediols. Catalysis Letters 142(9), pp. 1114-1120. (10.1007/s10562-012-0872-7)
- Hammond, C. et al. 2012. Cover Picture: Catalytic and mechanistic insights of the low-temperature selective oxidation of methane over Cu-promoted Fe-ZSM-5 (Chem. Eur. J. 49/2012). Chemistry - A European Journal 18(49), pp. 15557. (10.1002/chem.201290208)
2011
- Thetford, A., Hutchings, G. J., Taylor, S. H. and Willock, D. J. 2011. The decomposition of H2O2 over the components of Au/TiO2 catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467(2131), pp. 1885-1899. (10.1098/rspa.2010.0561)
- Lopez-Sanchez, J. A. et al. 2011. Hydrocarbon selective oxidation with heterogeneous gold catalysts. Patent WO 2011051642 [Patent].
- Carley, A. F. et al. 2011. CO bond cleavage on supported nano-gold during low temperature oxidation. Physical Chemistry Chemical Physics 13(7), pp. 2528-2538. (10.1039/c0cp01852j)
- Murphy, D. M. et al. 2011. Visualizing diastereomeric interactions of chiral amine-chiral copper salen adducts by EPR spectroscopy and DFT. Inorganic Chemistry 50(15), pp. 6944-6955. (10.1021/ic200113u)
- Taylor, R. J., Jiang, Y. X., Rees, N. V., Attard, G. A., Jeffery, E. L. and Willock, D. J. 2011. Enantioselective hydrogenation of α-ketoesters: an in situ surface-enhanced Raman spectroscopy (SERS) study. Journal of Physical Chemistry C 115(43), pp. 21363-21372. (10.1021/jp208403g)
- Jones, J. T. A. et al. 2011. On-off porosity switching in a molecular organic solid. Angewandte Chemie. International Edition 50(3), pp. 749-753. (10.1002/anie.201006030)
- Howard, K. L. and Willock, D. J. 2011. A periodic DFT study of the activation of O2 by Au nanoparticles on a-Fe2O3. Faraday Discussions 152, pp. 135-151. (10.1039/c1fd00026h)
2010
- Carter, E., Fallis, I. A., Murphy, D. M., Willock, D. J., Van Doorslaer, S. and Vinck, E. 2010. Probing the role of weak outer sphere interactions (H-bonds) in VO(3,5-tBu2-salophen) – Epoxide adducts by EPR, ENDOR and HYSCORE. Chemical Physics Letters 486(1-3), pp. 74-79. (10.1016/j.cplett.2009.12.066)
- Bartley, J. K., Hargreaves, J. S. J., Hutchings, G. J., Rico, J. L., Taylor, S. H., Wells, R. . P. K. and Willock, D. J. 2010. Metal oxides. In: Horvath, I. T. ed. Encyclopedia of Catalysis. New York: John Wiley & Sons, (10.1002/0471227617.eoc139.pub2)
2009
- Murphy, D. M., Fallis, I. A., Carter, E., Willock, D. J., Landon, J., Van Doorslaer, S. and Vinck, E. 2009. Enantioselective binding of structural epoxide isomers by a chiral vanadyl salen complex: a pulsed EPR, cw-ENDOR and DFT investigation. Physical Chemistry Chemical Physics 11(31), pp. 6757-6769. (10.1039/b907807j)
- Willock, D. J. 2009. Molecular symmetry. Chichester: Wiley. (10.1002/9780470747414)
2008
- Coombs, N. D., Clegg, W., Thompson, A. L., Willock, D. J. and Aldridge, S. 2008. A group 13/group 17 analogue of CO and N2: coordinative trapping of the gal molecule. Journal of the American Chemical Society 130(16), pp. 5449-5451. (10.1021/ja800876k)
- Coombs, N. D. et al. 2008. Cationic Terminal Gallylene Complexes by Halide Abstraction: Coordination Chemistry of a Valence Isoelectronic Analogue of CO and N-2. Journal of the American Chemical Society 130(47), pp. 16111-16124. (10.1021/ja806655f)
- Coquet, R., Howard, K. and Willock, D. J. 2008. Theory and simulation in heterogeneous gold catalysis. Chemical Society Reviews 37(9), pp. 2046-2076. (10.1039/b707385m)
- Murphy, D. M., Fallis, I. A., Willock, D. J., Landon, J. H., Carter, E. and Vinck, E. 2008. Discrimination of geometrical epoxide isomers by ENDOR spectroscopy and DFT calculations: the role of hydrogen bonds. Angewandte Chemie. International Edition 47(8), pp. 1414-1416. (10.1002/anie.200703537)
- Trewin, A., Willock, D. J. and Cooper, A. I. 2008. Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. Journal of Physical Chemistry. C 112(51), pp. 20549-20559. (10.1021/jp806397f)
2007
- Conte, M. et al. 2007. Hydrochlorination of acetylene using a supported gold catalyst: A study of the reaction mechanism. Journal of Catalysis 250(2), pp. 231-239. (10.1016/j.jcat.2007.06.018)
2006
- Coquet, R., Hutchings, G. J., Taylor, S. H. and Willock, D. J. 2006. Calculations on the adsorption of Au to MgO surfaces using SIESTA. Journal of Materials Chemistry 16(20), pp. 1978-1988. (10.1039/b601213b)
- Hayes, R. A., Watson, G. W. and Willock, D. J. 2006. Simulation of the structure of organosilane film coatings. Molecular Simulation 32(12-13), pp. 1095-1101. (10.1080/08927020601052898)
2005
- Coquet, R. and Willock, D. J. 2005. The (010) surface of α-MoO3, a DFT + U study. Physical chemistry chemical physics 7(22), pp. 3819-3828. (10.1039/b511044k)
- Beutler, A., Davies, C. D., Elliott, M. C., Galea, N., Long, M. S., Willock, D. J. and Wood, J. L. 2005. Diastereoselective Dimerisation of Alkenylthiazolines: A Combined Synthetic and Computational Study. European Journal of Organic Chemistry 2005(17), pp. 3791-3800. (10.1002/ejoc.200500360)
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2004
- Fallis, I. A., Murphy, D. M., Willock, D. J., Tucker, R. J., Farley, R. D., Jenkins, R. L. and Strevens, R. R. 2004. Direct Observation of Enantiomer Discrimination of Epoxides by Chiral Salen Complexes Using ENDOR. Journal of the American Chemical Society 126(48), pp. 15660-15661. (10.1021/ja045491s)
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2003
- Tucker, R. J., Fallis, I. A., Farley, R. D., Murphy, D. M. and Willock, D. J. 2003. An ENDOR and DFT analysis of 'solvatochromic' effects in an oxovanadium (IV) complex. Chemical Physics Letters 380(5-6), pp. 758-766. (10.1016/j.cplett.2003.09.077)
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2002
- Murphy, D. M., Fallis, I. A., Farley, R. D., Tucker, R. J., Avery, K. L. and Willock, D. J. 2002. Conformational changes of an oxovanadium complex probed by ENDOR spectroscopy and DFT calculations. Physical Chemistry Chemical Physics 4(20), pp. 4937-4943. (10.1039/b204564h)
- Dickinson, A. A., Willock, D. J., Calder, R. J. and Aldridge, S. 2002. Analysis of Bonding in Cyclopentadienyl Transition-Metal Boryl Complexes. Organometallics 21(6), pp. 1146-1157. (10.1021/om0105122)
2001
- Elliott, M. C., Kruiswijk, E. and Willock, D. J. 2001. Asymmetric hetero-Diels-Alder reactions. Reactions of oxazolo[3,2-c]pyrimidines. Tetrahedron 57(51), pp. 10139-10146. (10.1016/S0040-4020(01)01032-8)
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1998
- Elliott, M. C., Kruiswijk, E. and Willock, D. J. 1998. Asymmetric hetero-Diels-Alder reactions. Mechanism of the reaction of alkenyloxazolines with isocyanates. Tetrahedron Letters 39(48), pp. 8911-8914. (10.1016/S0040-4039(98)01949-2)
Adrannau llyfrau
- Willock, D. 2023. Crystal binding (interatomic forces): Metallic bonding and crystals. In: Reference Module in Materials Science and Materials Engineering. Elsevier, (10.1016/B978-0-323-90800-9.00193-1)
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Cynadleddau
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Erthyglau
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Llyfrau
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Patentau
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- Hammond, C. et al. 2012. Direct catalytic conversion of methane to methanol in an aqueous medium by using copper-promoted Fe-ZSM-5. Angewandte Chemie - International Edition 51(21), pp. 5129-5133. (10.1002/anie.201108706)
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- Howard, K. L. and Willock, D. J. 2011. A periodic DFT study of the activation of O2 by Au nanoparticles on a-Fe2O3. Faraday Discussions 152, pp. 135-151. (10.1039/c1fd00026h)
- Willock, D. J. 2009. Molecular symmetry. Chichester: Wiley. (10.1002/9780470747414)
- Coombs, N. D., Clegg, W., Thompson, A. L., Willock, D. J. and Aldridge, S. 2008. A group 13/group 17 analogue of CO and N2: coordinative trapping of the gal molecule. Journal of the American Chemical Society 130(16), pp. 5449-5451. (10.1021/ja800876k)
- Murphy, D. M., Fallis, I. A., Willock, D. J., Landon, J. H., Carter, E. and Vinck, E. 2008. Discrimination of geometrical epoxide isomers by ENDOR spectroscopy and DFT calculations: the role of hydrogen bonds. Angewandte Chemie. International Edition 47(8), pp. 1414-1416. (10.1002/anie.200703537)
- Trewin, A., Willock, D. J. and Cooper, A. I. 2008. Atomistic simulation of micropore structure, surface area, and gas sorption properties for amorphous microporous polymer networks. Journal of Physical Chemistry. C 112(51), pp. 20549-20559. (10.1021/jp806397f)
Ymchwil
Our interest in periodic DFT calculations for surfaces important in catalysis is exemplified by the images below on MoO3. This important oxidation catalyst is known to form as a defective (sub-stoichiometric) material with surface oxygen defects. Some oxidation processes also involve the use of lattice oxygen following the Mars-van Krevelen mechanism. The exchange of oxygen with the surface then becomes key to understand the oxygen supply. Formally, the removal of oxygen from the MoO3 surface shown below involves a reduction of a single Mo centre from Mo6+ to Mo4+. GGA-DFT fails to reproduce this effect since the electrons left behind after O is removed delocalise through the conduction band of the material. We have used the Hubbard U parameter extension of DFT to consider this system, which increases the band gap (closer to the experimental) and gives localised states at the Mo centre. The spin density shows a triplet ground state for this defect. Molecular oxygen will adsorb at this defect site, donate an electron to the Mo centre and produce a surface superoxo (O2-) species. The superoxo itself may play a role in oxidation catalysis, or go on to heal the defect.
Addysgu
CH3105 Techniques and Methods in Chemistry
CH3204 Symmetry, Spectroscopy and Quantum Mechanics
CH3304 Advanced Physical Chemistry
CHT103 Mathematics for chemists
CHT109 Applications of computational chemistry to materials science
CHT314 Exploring Selected Applications in Molecular Modelling
Bywgraffiad
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.
Meysydd goruchwyliaeth
- Cemeg Gyfrifiadurol
- Cyfnodol DFT
- Mecanwaith catalytig
- Catalysis heterogenaidd.
Goruchwyliaeth gyfredol
Eimear McCarthy
Myfyriwr ymchwil
Cornelius Lombard
Myfyriwr ymchwil
Prosiectau'r gorffennol
- DFT Efelychiad o'r glyserol i adwaith methanol.
- Efelychu ocsidiad methan dros gatalyddion AuPd.
- Cyfuno modelu cyfrifiadol a cheneteg interrogative.
- Efelychu Catalysis Heterogenaidd.
- Efelychiad DFT o gatalysis ar gyfer moleciwlau platfform o adnoddau adnewyddadwy.
