The role of interface charge transfer on Pt based catalysts for water splitting

Abstract

The controllable charge transfer at the interface between substrate and supported metal provides a powerful tool for fine tuning the electronic structure and catalytic activity of supported metal. Aiming at exploring the role of interface charge transfer in cleavage of OH bond in H2O, we performed DFT calculations to investigate H2O splitting on Pt based catalysts: Starting from supported Pt, going to TM13@Pt42 nanoparticles. By choosing different substrates or introducing different electronegative dopants, the amount of charge transfer from Pt can be manipulated. It was found that the charge transfer from Pt to substrate and core metals to shell Pt will influence the ability of Pt atoms to cleavage the OH bonds. Our work reveals that the interface charge transfer can act as one of the microscopic driving forces for the OH bonds cleavage, which will provide useful insight into rational design catalysts for H2O splitting.