Microenvironment reconstitution of highly active Ni single atoms on oxygen-incorporated Mo2C for water splitting

Mengyun Hou, Lirong Zheng, Di Zhao (), Xin Tan, Wuyi Feng, Jiantao Fu, Tianxin Wei, Minhua Cao (), Jiatao Zhang () and Chen Chen ()
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Mengyun Hou: Beijing Institute of Technology
Lirong Zheng: Chinese Academy of Sciences
Di Zhao: Beijing Institute of Technology
Xin Tan: Tsinghua University
Wuyi Feng: Beijing Institute of Technology
Jiantao Fu: Beijing Institute of Technology
Tianxin Wei: Beijing Institute of Technology
Minhua Cao: Beijing Institute of Technology
Jiatao Zhang: Beijing Institute of Technology
Chen Chen: Tsinghua University

Nature Communications, 2024, vol. 15, issue 1, 1-13

Abstract: Abstract The rational design of efficient bifunctional single-atom electrocatalysts for industrial water splitting and the comprehensive understanding of its complex catalytic mechanisms remain challenging. Here, we report a Ni single atoms supported on oxygen-incorporated Mo2C via Ni-O-Mo bridge bonds, that gives high oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) bifunctional activity. By ex situ synchrotron X-ray absorption spectroscopy and electron microscopy, we found that after HER, the coordination number and bond lengths of Ni-O and Ni-Mo (Ni-O-Mo) were all altered, yet the Ni species still remain atomically dispersed. In contrast, after OER, the atomically dispersed Ni were agglomerated into very small clusters with new Ni-Ni (Ni-O-Ni) bonds appeared. Combining experimental results and DFT calculations, we infer the oxidation degree of Mo2C and the configuration of single-atom Ni are both vital for HER or OER. This study provides both a feasible strategy and model to rational design highly efficient electrocatalysts for water electrolysis.

Date: 2024
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DOI: 10.1038/s41467-024-45533-3

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