期刊论文

Liu, Huating;Huang, ZY

英文

Electrochimica Acta

0013-4686

2025

529

146348

10.1016/j.electacta.2025.146348

CRediT authorship contribution statement Xi Chen: Writing – original draft, Visualization, Methodology, Investigation. Huating Liu: Writing – review & editing, Validation, acquisition, Conceptualization. Xiang Qi: Supervision, Project administration, Formal analysis. Jianxin Zhong: Software, Resources. Zongyu Huang: Writing – review & editing, Validation, Project administration, Conceptualization.

本校为其他机构

The development of materials to replace precious metal catalysts is key to achieving energy conversion at low cost. In this paper, a series of bifunctional catalysts based on 3d transition metal (TM) atoms and transition metal sulfide (TMD) heterojunctions with single-atom catalysts (SACs) based on density-functional theory (DFT) are reported. Oxygen electrocatalyst activity and stability were evaluated for 20 structures. The results showed that Ni-based SAC had significant OER/ORR catalytic activity with the lowest overpotential(0.41/0.78V). T...