TiO2 is one of the most important metal oxide materials and finds applications in wide range of fields such as catalysis, photocatalysis and biomaterials. It is also often used as model catalysts in surface science studies aiming at elucidating some fundamental aspects in catalytic processes of metal oxides. Among its different polymorphs, ruitle TiO2 is the most abundant one, and has therefore attracted intense interest. In recent work, we have studied basic physico-chemical features of two major facets of rutile TiO2, namely TiO2(110) and (011), by performing combined theoretical DFT calculations and experimental STM measurements. We have found that for ruitle TiO2(110), the adsorption and kinetic performance of various molecules is largely determined by surface conditions, especially the hydrogenation caused by their own dissociation. Moreover, the surface sites along separated rows provide well-ordered accommodation patterns for adsorbates, and the inter-molecular interactions may further promote the formation of regular adsorption structures. For the rutile TiO2(011) with unique reconstructed conformation, its structures can undergo further restructuring upon interaction with various molecules, which can dramatically affect its activity. In addition, due to its specific orientation, the (011) facet has fluent link with structural channels in the bulk, exhibiting unique properties in surface-bulk-related dynamic processes.

Combined theoretical and experimental studies of structures and activities of rutile TiO<sub>2</sub> surfaces

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Combined theoretical and experimental studies of structures and activities of rutile TiO2 surfaces

Combined theoretical and experimental studies of structures and activities of rutile TiO₂ surfaces