Richard Catlow

Department of Chemistry, University College London; School of Chemistry, Cardiff University; UK Catalysis Hub, Research Complex at Harwell, UK

We will describe how the concerted use of modelling techniques especially in conjunction with synchrotron and neutron based experimental methods can yield unique information on structures, dynamics and mechanism in a range of catalytic and energy materials. Our discussion will concentrate on the following systems:

• The structures and reactivities of oxide supported nano-particulate catalysts, including insights in the re-structuring of nano-particles during catalytic reactions, where we will highlight recent computational-experimental studies.
• The dynamics and reactivities of sorbed hydrocarbons in microporous catalysts.
• The activation of hydrocarbons and carbon dioxide on oxide surfaces, where we shall emphasise the information on key mechanistic aspects revealed by recent QM/MM modelling studies.
• The electronic structure and band alignment of titania polymorphs

We will also consider other areas of materials and catalytic science where the synergistic use of modelling with synchrotron based and other experimental techniques could be fruitfully applied.