3d Transition metal doping induced charge rearrangement and transfer to enhance overall water-splitting on Ni₃S₂ (101) facet: a first-principles calculation study.

ABSTRACT: Cost-efficient bifunctional electrocatalysts with good stability and high activity are in great demand to replace noble-metal-based catalysts for overall water-splitting. Ni₃S₂ has been considered a suitable electrocatalyst for either the hydrogen evolution reaction (HER) or the oxygen evolution reaction (OER) owing to its good conductivity and stability, but high performance remains a challenge. Based on density functional theory calculations, we propose a practical 3d-transition-metal (TM = Mn, Fe and Co) doping to enhance the catalytic performance for both HER and OER on the Ni₃S₂ (101) facet. The enhancement originates from TM-doping-induced charge rearrangement and charge transfer, which increases the surface activity and promotes catalytic

SUBMITTER: Zhang M 

PROVIDER: S-EPMC9490779 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature