Titanium dioxide (TiO2) is a naturally abundant, chemically stable, and environmentally compatible metal oxide, and also one of the most widely used photocatalysts for scientific and technological applications. Of particular relevance is the anatase phase of TiO2, which predominates at the nanoscale. Since TiO2 photocatalysis usually takes place in humid or aqueous environment, the interface of anatase TiO2 with water is of fundamental importance, e.g. for elucidating the not yet fully understood mechanisms of photochemical water splitting and UV-induced hydrophilicity. In this talk, I shall present recent applications of ab initio molecular dynamics (AIMD) to study the structure and dynamics of interfacial water on the majority anatase (101) surface, for which a number of experimental results have recently become available. I shall also discuss large scale simulations with a deep neural network interatomic potential trained on the AIMD results. These simulations show a dynamical equilibrium of molecular and dissociated water on the TiO2 surface, consistent with the dissociation free energy estimate obtained from enhanced sampling techniques.

Structure and chemistry of aqueous TiO2: Insights from simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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