Asymmetric 3d Electronic Structure for Enhanced Oxygen Evolution Catalysis

Yang Liu; Shibin Yin; Pei Kang Shen

doi:10.1021/acsami.8b06106

Asymmetric 3d Electronic Structure for Enhanced Oxygen Evolution Catalysis

ACS Appl Mater Interfaces. 2018 Jul 11;10(27):23131-23139. doi: 10.1021/acsami.8b06106. Epub 2018 Jun 27.

Authors

Yang Liu¹, Shibin Yin¹, Pei Kang Shen¹

Affiliation

¹ Collaborative Innovation Center of Renewable Energy Materials, Guangxi Key Laboratory of Electrochemical Energy Materials, College of Chemistry and Chemical Engineering, State Key Laboratory of Processing for Non-Ferrous Metal and Featured Materials , Guangxi University , Nanning 530004 , P. R. China.

PMID: 29916699
DOI: 10.1021/acsami.8b06106

Abstract

The oxygen evolution reaction (OER) is an essential process for renewable energy, and designing a bifunctional oxygen electrocatalyst with high catalytic performance plays a significant role. In this work, FeS, Ni₃S₂, Fe₅Ni₄S₈, and N, O, S-doped meshy carbon base were successfully synthesized. The sample containing Fe₅Ni₄S₈ exhibited excellent OER performance. The density functional theory calculations indicate that the partial density of states for 3d electrons (3d-PDOS) of Fe and Ni atoms are changed from monometallic sulfide to bimetallic sulfide at the sulfur vacancy. The asymmetric 3d electronic structure optimizes the 3d-PDOS of Fe and Ni atoms, and leads to an enhanced OER activity. This work provides a new strategy to prepare a low-cost electrocatalyst for oxygen evolution with high-efficiency.

Keywords: asymmetric 3d electronic structure; electrocatalysis; meshy carbon; oxygen evolution reaction; oxygen reduction reaction; water splitting.