Designing Electrophilic and Nucleophilic Dual Centers in the ReS2 Plane toward Efficient Bifunctional Catalysts for Li-CO2 Batteries

doi:10.1021/jacs.1c12096

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	Designing Electrophilic and Nucleophilic Dual Centers in the ReS2 Plane toward Efficient Bifunctional Catalysts for Li-CO2 Batteries
	Chen, Biao 3,4; Wang, Dashuai 3,4; Tan, Junyang 3,4; Liu, Yingqi 3,4; Jiao, Miaolun 3,4; Liu, Bilu 3,4; Zhao, Naiqin 1,5; Zou, Xiaolong 3,4; Zhou, Guangmin 3,4; Cheng, Hui-Ming 2,3,4,6
刊名	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
	2022-02-23
卷号	144 期号:7 页码:3106-3116
ISSN号	0002-7863
DOI	10.1021/jacs.1c12096
通讯作者	Zou, Xiaolong(xlzou@sz.tsinghua.edu.cn) ; Zhou, Guangmin(guangminzhou@sz.tsinghua.edu.cn) ; Cheng, Hui-Ming(hmcheng@sz.tsinghua.edu.cn)
英文摘要	Two- dimensional transition metal dichalcogenides (TMDCs) show great potential as efficient catalysts for Li-CO2 batteries. However, the basal plane engineering on TMDCs toward bifunctional catalysts for Li-CO2 batteries is still poorly understood. In this work, density functional theory calculations reveal that nucleophilic N dopants and electrophilic S vacancies in the ReS2 plane tailor the interactions with Li atoms and C/O atoms in intermediates, respectively. The electrophilic and nucleophilic dual centers show suitable adsorption with all intermediates during discharge and charge, resulting in a small energy barrier for the rate-determining step. Thus, an efficient bifunctional catalyst is produced toward Li-CO2 batteries. As a result, the optimal catalyst achieves an ultrasmall voltage gap of 0.66 V and an ultrahigh energy efficiency of 81.1% at 20 mu A cm(-2), which is superior to those of previous catalysts under similar conditions. The introduction of electrophilic and nucleophilic dual centers provides new avenues for designing excellent bifunctional catalysts for Li-CO2 batteries.
资助项目	National Natural Science Foundation of China[52072205] ; National Key Research and Development Program of China[2019YFA0705700] ; Tsinghua Shenzhen International Graduate School ; China Postdoctoral Science Foundation[2020TQ0159] ; China Postdoctoral Science Foundation[2020M680544] ; Guangdong Basic and Applied Basic Research Foundation[2020A1515110745] ; Guangdong Basic and Applied Basic Research Foundation[2020A1515110338] ; Guangdong Innovative and Entrepreneurial Research Team Program[2017ZT07C341]
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000765779100031
资助机构	National Natural Science Foundation of China ; National Key Research and Development Program of China ; Tsinghua Shenzhen International Graduate School ; China Postdoctoral Science Foundation ; Guangdong Basic and Applied Basic Research Foundation ; Guangdong Innovative and Entrepreneurial Research Team Program
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/173110]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zou, Xiaolong; Zhou, Guangmin; Cheng, Hui-Ming
作者单位	1.Tianjin Univ, Tianjin Key Lab Composite & Funct Mat, Tianjin 300350, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Tsinghua Univ, Shenzhen Geim Graphene Ctr, Berkeley Shenzhen Inst, Shenzhen 518055, Peoples R China 4.Tsinghua Univ, Tsinghua Shenzhen Int Grad Sch, Shenzhen 518055, Peoples R China 5.Tianjin Univ, Sch Mat Sci & Engn, Tianjin 300350, Peoples R China 6.Chinese Acad Sci, Shenzhen Inst Adv Technol, Inst Technol Carbon Neutral, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Chen, Biao,Wang, Dashuai,Tan, Junyang,et al. Designing Electrophilic and Nucleophilic Dual Centers in the ReS2 Plane toward Efficient Bifunctional Catalysts for Li-CO2 Batteries[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2022,144(7):3106-3116.
APA	Chen, Biao.,Wang, Dashuai.,Tan, Junyang.,Liu, Yingqi.,Jiao, Miaolun.,...&Cheng, Hui-Ming.(2022).Designing Electrophilic and Nucleophilic Dual Centers in the ReS2 Plane toward Efficient Bifunctional Catalysts for Li-CO2 Batteries.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,144(7),3106-3116.
MLA	Chen, Biao,et al."Designing Electrophilic and Nucleophilic Dual Centers in the ReS2 Plane toward Efficient Bifunctional Catalysts for Li-CO2 Batteries".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 144.7(2022):3106-3116.