Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries

doi:10.1021/acs.nanolett.9b04719

CORC > 金属研究所 > 中国科学院金属研究所

	Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries
	Zhou, Guangmin 2,3,4; Wang, Shiyong 5,6; Wang, Tianshuai 7; Yang, Shi-Ze 1; Johannessen, Bernt 8; Chen, Hao 2; Liu, Chenwei 2; Ye, Yusheng 2; Wu, Yecun 2; Peng, Yucan 2
刊名	NANO LETTERS
	2020-02-01
卷号	20 期号:2 页码:1252-1261
关键词	Single-atom catalysts lithium-sulfur batteries catalytic conversion graphene density functional theory simulation
ISSN号	1530-6984
DOI	10.1021/acs.nanolett.9b04719
通讯作者	Jiang, San Ping(s.jiang@curtin.edu.au) ; Zhang, Qianfan(qianfan@buaa.edu.cn) ; Cui, Yi(yicui@stanford.edu)
英文摘要	Lithium-sulfur (Li-S) batteries are promising next-generation energy storage technologies due to their high theoretical energy density, environmental friendliness, and low cost. However, low conductivity of sulfur species, dissolution of polysulfides, poor conversion from sulfur reduction, and lithium sulfide (Li2S) oxidation reactions during discharge-charge processes hinder their practical applications. Herein, under the guidance of density functional theory calculations, we have successfully synthesized large-scale single atom vanadium catalysts seeded on graphene to achieve high sulfur content (80 wt % sulfur), fast kinetic (a capacity of 645 mAh g(-1) at 3 C rate), and long-life Li-S batteries. Both forward (sulfur reduction) and reverse reactions (Li2S oxidation) are significantly improved by the single atom catalysts. This finding is confirmed by experimental results and consistent with theoretical calculations. The ability of single metal atoms to effectively trap the dissolved lithium polysulfides (LiPSs) and catalytically convert the LiPSs/Li2S during cycling significantly improved sulfur utilization, rate capability, and cycling life. Our work demonstrates an efficient design pathway for single atom catalysts and provides solutions for the development of high energy/power density Li-S batteries.
资助项目	Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy, under the Battery Materials Research program ; Battery 500 Consortium program ; Natural Key Research and Development Program of China[2019YFA0705703] ; National Natural Science Foundation of China[51872293] ; National Natural Science Foundation of China[11404017] ; Beijing Natural Science Foundation[2192029] ; Technology Foundation for Selected Overseas Chinese Scholar ; Ministry of Human Resources and Social Security of China ; program for New Century Excellent Talents in University[NCET-12-0033] ; Australian Research Council[DP150102044] ; Australian Research Council[DP180100731] ; Australian Research Council[DP180100568] ; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000514255400054
资助机构	Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy, under the Battery Materials Research program ; Battery 500 Consortium program ; Natural Key Research and Development Program of China ; National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Technology Foundation for Selected Overseas Chinese Scholar ; Ministry of Human Resources and Social Security of China ; program for New Century Excellent Talents in University ; Australian Research Council ; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/137922]
专题	金属研究所_中国科学院金属研究所
通讯作者	Jiang, San Ping; Zhang, Qianfan; Cui, Yi
作者单位	1.Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA 2.Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA 3.Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Shenzhen Geim Graphene Ctr, Shenzhen 518055, Peoples R China 4.Tsinghua Univ, Tsinghua Shenzhen Int Grad Sch, Shenzhen 518055, Peoples R China 5.Curtin Univ, Fuels & Energy Technol Inst, Perth, WA 6102, Australia 6.Curtin Univ, WA Sch Mines Minerals Energy & Chem Engn, Perth, WA 6102, Australia 7.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China 8.Australian Synchrotron, Clayton, Vic 3168, Australia 9.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Adv Carbon Div, Shenyang 110016, Liaoning, Peoples R China 10.Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA
推荐引用方式 GB/T 7714	Zhou, Guangmin,Wang, Shiyong,Wang, Tianshuai,et al. Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries[J]. NANO LETTERS,2020,20(2):1252-1261.
APA	Zhou, Guangmin.,Wang, Shiyong.,Wang, Tianshuai.,Yang, Shi-Ze.,Johannessen, Bernt.,...&Cui, Yi.(2020).Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries.NANO LETTERS,20(2),1252-1261.
MLA	Zhou, Guangmin,et al."Theoretical Calculation Guided Design of Single-Atom Catalysts toward Fast Kinetic and Long-Life Li-S Batteries".NANO LETTERS 20.2(2020):1252-1261.