Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

By Dong Wang, Zhi-Pan Liu, Weimin Yang. ACS Catalysis, 2018

187 citations recorded by the source corpus.

In heterogeneous catalysis metal particle morphology and size can influence markedly the activity, both in heat-driven and in electro-photocatalytic conditions. Because of the intimate coupling between the photoelectron transfer and the surface catalytic reaction, it has been challenging to determine the optimal metal particle size in photocatalytic reactions. Here, we utilize ab initio molecular dynamics and hybrid density functional theory calculations to reveal the size-dependent activity of photocatalytic hydrogen evolution reaction (HER) over Pt/TiO2 photocatalysts. By supporting four different Pt particles Pt5, Pt8, Pt13, and Pt19 on anatase TiO2(101), we determine the optimal geometries, the electronic structures, the photoelectron-transfer efficiency, and the surface hydrogen coupling reaction activity of these composite materials. We demonstrate that very small Pt clusters with less than two atomic layers are efficient photoelectron collectors from TiO2 bulk due to their low highest occupied mole...

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/e417bbd1a95ad22aabf769dda9786b1d28b553a5