Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study

doi:10.3390/nano11051197

	Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study
	Yang, Kaishuai 1; Liu, Dayong 2; Sun, Yiling 1; Qian, Zhengfang 1; Zhong, Shengkui 3; Wang, Renheng 1
刊名	NANOMATERIALS
	2021-05-01
卷号	11
关键词	anchoring materials shuttling effect Na-S battery metal-N-4@Graphene first-principles theory
DOI	10.3390/nano11051197
通讯作者	Sun, Yiling(sunyl@szu.edu.cn) ; Wang, Renheng(wangrh@szu.edu.cn)
英文摘要	Developing highly efficient anchoring materials to suppress sodium polysulfides (NaPSs) shuttling is vital for the practical applications of sodium sulfur (Na-S) batteries. Herein, we systematically investigated pristine graphene and metal-N-4@graphene (metal = Fe, Co, and Mn) as host materials for sulfur cathode to adsorb NaPSs via first-principles theory calculations. The computing results reveal that Fe-N-4@graphene is a fairly promising anchoring material, in which the formed chemical bonds of Fe-S and N-Na ensure the stable adsorption of NaPSs. Furthermore, the doped transition metal iron could not only dramatically enhance the electronic conductivity and the adsorption strength of soluble NaPSs, but also significantly lower the decomposition energies of Na2S and Na2S2 on the surface of Fe-N-4@graphene, which could effectively promote the full discharge of Na-S batteries. Our research provides a deep insight into the mechanism of anchoring and electrocatalytic effect of Fe-N-4@graphene in sulfur cathode, which would be beneficial for the development of high-performance Na-S batteries.
资助项目	Science and Technology Innovation Commission of Shenzhen[JCYJ20180507181858539] ; Science and Technology Innovation Commission of Shenzhen[JCYJ20190808173815205] ; Guangdong Basic and Applied Basic Research Foundation[2019A1515012111] ; National Natural Science Foundation of China[51804199] ; Shenzhen Science and Technology Program[KQTD20180412181422399] ; National Key R&D Program of China[2019YFB2204500]
WOS关键词	LITHIUM-SULFUR BATTERIES ; TOTAL-ENERGY CALCULATIONS ; ELASTIC BAND METHOD ; DOPED GRAPHENE ; CELL CHEMISTRY ; PERFORMANCE ; CARBON ; FE ; POLYSULFIDES ; ADSORPTION
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000657047000001
资助机构	Science and Technology Innovation Commission of Shenzhen ; Guangdong Basic and Applied Basic Research Foundation ; National Natural Science Foundation of China ; Shenzhen Science and Technology Program ; National Key R&D Program of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/122605]
专题	中国科学院合肥物质科学研究院
通讯作者	Sun, Yiling; Wang, Renheng
作者单位	1.Shenzhen Univ, Coll Phys & Optoelect Engn, Key Lab Optoelect Devices & Syst, Minist Educ & Guangdong Prov, Shenzhen 518060, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 3.Hainan Trop Ocean Univ, Sch Marine Sci & Technol, Sanya 572000, Peoples R China
推荐引用方式 GB/T 7714	Yang, Kaishuai,Liu, Dayong,Sun, Yiling,et al. Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study[J]. NANOMATERIALS,2021,11.
APA	Yang, Kaishuai,Liu, Dayong,Sun, Yiling,Qian, Zhengfang,Zhong, Shengkui,&Wang, Renheng.(2021).Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study.NANOMATERIALS,11.
MLA	Yang, Kaishuai,et al."Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study".NANOMATERIALS 11(2021).