First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface

doi:10.1016/j.susc.2021.121851

	First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface
	Zhao, Fenning; Xue, Hongtao; Wei, Chengdong; Li, Zhou; Tang, Fuling
	2021-08
发表期刊	Surface Science
ISSN	0039-6028
卷号	710
摘要	To design a reasonable structure of cathode with high electrical conductivity is important for the development of the lithium-sulfur batteries. Less electronic conductivity of cathode will lead to the poor rate capability. In this paper, we constructed the Li2S-P2S5 system as the composite cathode model of the lithium-sulfur battery and used first-principles calculations to study P2S5-adsorbed Li2S(110) surface, including surface's structural stability, absorption type, and electronic properties. It is found that P2S5 is strongly adsorbed on the Li2S(110) surface with the adsorption energy -7.16 eV per molecule. Our calculations reveal the micro mechanism why the Li2S-P2S5 is a high-performance composite cathode material: appearance of new electronic states and the formation of two PS43− from per P2S5 molecule. © 2021
关键词	Calculations Cathodes Composite structures Electric conductivity Electronic properties Lithium batteries Lithium sulfur batteries Molecules Stability Adsorption energies Adsorption structures Electronic conductivity First-principles calculation First-principles study High electrical conductivity High performance composites Structural stabilities
DOI	10.1016/j.susc.2021.121851
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Condensed Matter
WOS记录号	WOS:000653019900008
出版者	Elsevier B.V.
EI入藏号	20211710242348
EI主题词	Lithium compounds
EI分类号	408.2 Structural Members and Shapes ; 701.1 Electricity: Basic Concepts and Phenomena ; 702.1.1 Primary Batteries ; 921 Mathematics ; 931.3 Atomic and Molecular Physics
来源库	WOS
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/148409
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fuling
作者单位	Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	材料科学与工程学院
通讯作者单位	材料科学与工程学院
第一作者的第一单位	材料科学与工程学院
推荐引用方式 GB/T 7714	Zhao, Fenning,Xue, Hongtao,Wei, Chengdong,et al. First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface[J]. Surface Science,2021,710.
APA	Zhao, Fenning,Xue, Hongtao,Wei, Chengdong,Li, Zhou,&Tang, Fuling.(2021).First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface.Surface Science,710.
MLA	Zhao, Fenning,et al."First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface".Surface Science 710(2021).