Construction of stable MoxSy/CeO2 heterostructures for the electrocatalytic hydrogen evolution reaction

Abstract

The unique structures of polynuclear Mo_xS_y clusters make it possible to maximize the number of their active sites and for them to be good candidates for HER catalysts. An appropriate support is highly necessary not only to avoid the desorption of Mo_xS_y clusters in a working environment, but also to improve their HER activity. Our work here shows that the CeO₂ support could provide strong support for interaction with various Mo_xS_y clusters and the formed Mo_xS_y/CeO₂ hetero-structures also have modest ΔG_H* for the HER. The electronic features of Mo_xS_y clusters are regulated by the CeO₂ support, which leads to charge redistribution on edge atoms and plays a key role in H adsorption. Our studies provide instructive predictions on efficient candidates of molybdenum–sulfur based catalysts for the HER.