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

The possibility of CeO2-supported multi-nuclear NbxSy clusters for HER catalysis has been explored using the DFT method. The CeO2 support could not only stabilize the NbxSy clusters but also act as a particularly efficient electron buffer regulating the oxidation states of the anchored NbxSy clusters. The interaction of NbxSy 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 NbxSy clusters for HER catalysis. Our studies may shed some light on niobium–sulfur-based HER catalysis.