CeO2-supported multi-nuclear NbxSy clusters for hydrogen evolution reaction

Abstract

The possibility of CeO₂-supported multi-nuclear Nb_xS_y clusters for HER catalysis has been explored using the DFT method. The CeO₂ support could not only stabilize the Nb_xS_y clusters but also act as a particularly efficient electron buffer regulating the oxidation states of the anchored Nb_xS_y clusters. The interaction of Nb_xS_y clusters with the CeO₂ support could reorganize the electronic structures of S-3p or Nb-4d states, leading to the excellent performance of CeO₂-supported Nb_xS_y clusters for HER catalysis. Our studies may shed some light on niobium–sulfur-based HER catalysis.