Insight into the Fe atom-FeS cluster synergistic catalysis mechanism for the oxygen evolution reaction in NiS<sub>2</sub>-based electrocatalysts

doi:10.1039/d3cp03937d

IMR OpenIR

	Insight into the Fe atom-FeS cluster synergistic catalysis mechanism for the oxygen evolution reaction in NiS₂-based electrocatalysts
	Zhang, Changhong 1; Zhang, Lulu 2; Meng, Kun 1; Yang, Yongqiang 2; Hou, Chengyi 1; Ming, Sen 1; Rong, Ju 1; Yan, Wei 3; Zhang, Yannan 4; Yu, Xiaohua 1
通讯作者	Meng, Kun(mkkmust@163.com) ; Yang, Yongqiang(yqyang@imr.ac.cn)
	2023-10-25
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN	1463-9076
卷号	25 期号:41 页码:28326-28335
摘要	The development of highly active oxygen evolution reaction (OER) catalysts with fast kinetics is crucial for the advancement of clean energy and fuel conversion to achieve a sustainable energy future. Recently, the synergistic effect of single-atom doping and multicomponent clusters has been demonstrated to significantly improve the catalytic activity of materials. However, such synergistic effects involving multi-electron and proton transfer processes are quite complex and many crucial mechanistic details need be well comprehended. We ingeniously propose a catalyst, (Fe-d-FeSc)@NiS2 (d stands for doping and c stands for clustering), with Fe and FeS acting synergistically on a NiS2 substrate. Specifically, fully dynamic monitoring of multiple active sites at the (Fe-d-FeSc)@NiS2 interface using metadynamics is innovatively performed. The results show that the rate determining step value at the overpotential of 1.23 V for the synergistic (Fe-d-FeSc)@NiS2 is 1.55 V, decreased by 6.67% and 35.29% compared to those of the independently acting single-atom doping and multi-clusters. The unique synergistic structure dramatically increases the d-band centre of the Fe site (-1.45 eV), endowing (Fe-d-FeSc)@NiS2 with more activity than conventional commercial Ir-C catalysts. This study provides insights into the synergistic effects of single-atom doping and multi-component clusters, leading to exploratory inspiration for the design of highly efficient OER catalysts.
资助者	The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (Grant No. 52164031), the National Natural Science Foundation of China (Grant No. U2202252), the National Natural Science Foundation of China (Grant ; National Natural Science Foundation of China ; Ten Thousand Talents Project Planned in Yunnan Province ; Basic Research Plan of Yunnan Province China ; Natural Science Key Foundation of Yunnan Province China
DOI	10.1039/d3cp03937d
收录类别	SCI
语种	英语
资助项目	The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (Grant No. 52164031), the National Natural Science Foundation of China (Grant No. U2202252), the National Natural Science Foundation of China (Grant[51962017] ; National Natural Science Foundation of China[YNWR-QNBJ-2019- 005] ; Ten Thousand Talents Project Planned in Yunnan Province[202201AT070160] ; Basic Research Plan of Yunnan Province China[202101BE070001-003] ; Natural Science Key Foundation of Yunnan Province China
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:001084828700001
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179489
专题	中国科学院金属研究所
通讯作者	Meng, Kun; Yang, Yongqiang
作者单位	1.Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Kunming Insitute Precious Met, State Key Lab Adv Technol Comprehens Utilizat Prec, Kunming 650106, Peoples R China 4.Kunming Univ Sci & Technol, Natl & Local Joint Engn Lab Lithium Ion Batteries, Kunming 650093, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Changhong,Zhang, Lulu,Meng, Kun,et al. Insight into the Fe atom-FeS cluster synergistic catalysis mechanism for the oxygen evolution reaction in NiS₂-based electrocatalysts[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(41):28326-28335.
APA	Zhang, Changhong.,Zhang, Lulu.,Meng, Kun.,Yang, Yongqiang.,Hou, Chengyi.,...&Yu, Xiaohua.(2023).Insight into the Fe atom-FeS cluster synergistic catalysis mechanism for the oxygen evolution reaction in NiS₂-based electrocatalysts.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(41),28326-28335.
MLA	Zhang, Changhong,et al."Insight into the Fe atom-FeS cluster synergistic catalysis mechanism for the oxygen evolution reaction in NiS₂-based electrocatalysts".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.41(2023):28326-28335.