报告时间：2015年04月29日，星期三，上午09:30
报告地点：能源基础楼一楼会议室
报告人：Richard Catlow University College London
报告人简介：
Richard Catlow’s research programme has been based on the development and application of computational techniques used in direct conjunction with experiment in probing the properties of complex materials. This is a key area of contemporary physical sciences whose importance is recognised worldwide. He has played a leading role in developing the field both in the UK and internationally. The impact of his work and of the field in general has been very substantial and continues to grow. His current programme comprises the study of energy materials, catalysis, nano-chemistry and surface chemistry. His work has also exploited the synergy between computation and experiment based on synchrotron radiation and neutron scattering methods especially in catalytic science – a successful approach, which has been recognised worldwide.
He has published 900 papers, book chapters, reviews…. The work has received over 30,000 citations with an H-Index of 83 (Google Scholar). Some representative publications are:Crystal Structure Prediction from First Principles, Woodley Scott M. and Catlow Richard, NATURE MATERIALS, 7, 937-946 (2008);From CO2 to methanol by hybrid QM/MM embedding, French SA, Sokol AA, Bromley ST, Catlow CRA et al.,ANGEWANDTE CHEMIE-INTERNATIONAL ED 40, 4437, (2001)
报告摘要：
We describe the application of computer modelling methods based on both interatomic potentials and Density Functional Theory to the determination of surface structures and reaction mechanisms on a range of oxide surfaces. Specific topics addressed include:
The structures of the surfaces of zinc oxide which show a remarkable degree of complexity.
The extensive reconstruction needed to stabilise the surface of the perovskite structures KTaO3.
The mechanisms of H2 dissociation on oxide surfaces.
The activation of CO2 on these surfaces.
The role of surface defects in promoting reactivity.
The electronic structure of the interfaces of TiO2 polymorphs
We will discuss recent technical developments leading to increased accuracy in the calculations...
报告联系人：505 毛佳（9307）
