Molecular dynamics study of water over Pt/TiO2 Surfaces

Titanium dioxide based catalysts, such as Pt/TiO2, have shown promise as water splitting photocatalysts and have been extensively studied experimentally. However, there are only few computational studies which are essential to understand the mechanistic aspects. We employ Molecular Dynamics (MD) simulations to establish a nanoscale atomistic model of the interfacial interactions of water on anatase (101) and rutile (110) surfaces with Pt atoms adsorbed. The highlight of our model is the large scale: we have simulated systems approximately 30 nm x 30 nm x 3 nm for a time interval spanning over 4 ns. (C) 2016 Elsevier Ltd. All rights reserved.