Issue 41, 2022, Issue in Progress

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 behavior. In particular, Mn-doped Ni3S2 shows good bifunctional catalytic activity because it possesses more active sites, reduced hydrogen adsorption free energy (ΔGH*) for HER and low overpotential for OER. Importantly, this work not only provides a feasible means to design efficient bifunctional electrocatalysts for overall water-splitting but also provides insights into the mechanism of improving catalytic behavior.

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Jul 2022
Accepted
06 Sep 2022
First published
21 Sep 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 26866-26874

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

M. Zhang, X. Shao, L. Liu, X. Xu, J. Pan and J. Hu, RSC Adv., 2022, 12, 26866 DOI: 10.1039/D2RA04252E

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