Insights into the Origin of High Activity of Ni₅P₄(0001) for Hydrogen Evolution Reaction.

ABSTRACT: Hydrogen evolution reaction (HER) is directly relevant to green hydrogen production from water splitting. Recently, a low-cost Ni₅P₄ material has been demonstrated experimentally and theoretically to exhibit excellent electrocatalytic activity toward HER. However, a fundamental understanding of the origin of Ni₅P₄(0001) activity is still lacking. In this work, density functional theory (DFT) calculations were employed for a comprehensive investigation. The calculation results indicate that the Ni₅P₄(0001) surface exposing Ni₃P₄ termination gains the highest stability, on which a nearly thermoneutral hydrogen adsorption was found at the P₃-hollow sites, providing a high activity for HER. The a

SUBMITTER: Yang Y 

PROVIDER: S-EPMC10041637 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature