First-principles study of vanadium carbides as electrocatalysts for hydrogen and oxygen evolution reactions.

ABSTRACT: Vanadium carbides have attracted much attention as highly active catalysts in both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), while a satisfactory understanding of the underlying mechanisms still remains a challenge. Herein we apply first-principles calculations to systematically analyze the crystal structures, electronic properties, free energies during the HER and OER processes, surface energies and crystal formation energies of the three types of vanadium carbides, i.e., V₄C₃, V₈C₇ and VC. We show that all these vanadium carbides are metallic, which enables efficient electron transport from the bulk to the surface of the catalysts. All these vanadium carbides exhibit excellent HER performance but show poo

SUBMITTER: Wan J 

PROVIDER: S-EPMC9075541 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature