P4S10 Modification for Lithium Metal Anode Surface

doi:10.1002/pssb.202100455

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	P4S10 Modification for Lithium Metal Anode Surface
	Wei, Cheng-Dong 2; Xue, Hong-Tao 1,2; Li, Zhou 2; Zhao, Qin-Shan 2; Li, Wen-Xiang 2; Tang, Fu-Ling 1,2
刊名	PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
	2021
卷号	259 期号:2
关键词	first-principles calculation lithium-sulfur batteries modification material
ISSN号	0370-1972
DOI	10.1002/pssb.202100455
英文摘要	P4S10 molecule is a modification material that has important application value in lithium-sulfur batteries. It could modify lithium metal electrode and improve the performance of lithium-sulfur batteries. The mechanism of P4S10 modifying Li (100) surface is investigated with the first-principles calculation based on density functional theory. The structure and electronic properties of P4S10, freestanding Li (100) surface, and modified Li (100) surface are researched. P4S10 is adsorbed strongly on Li (100) surface and then dissociated completely, which accelerates the redox of P4S10, and finally produces new substances. Density of states shows that newly formed substances could passivate Li (100) surface. It is deduced that it could act as a protective layer to protect Li (100) surface from the other parasitic reaction, polysulfide corrosion, and possibly inhibit the growth of lithium dendrites. There are large charge redistributions between P4S10 and Li (100) surface, improving the interface wettability. The reaction Gibbs free energy is proximately of -20.50 eV per molecule, due to the interaction of occupied orbitals and unoccupied orbitals. The electrons from Li-s orbitals partially transfer to pi* orbitals of P4S10. This work provides theoretical guidance to understand the modification mechanism and the formation of protective layers from P4S10 in lithium-sulfur batteries.
WOS研究方向	Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000728644100001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/154948]
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
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China;
推荐引用方式 GB/T 7714	Wei, Cheng-Dong,Xue, Hong-Tao,Li, Zhou,et al. P4S10 Modification for Lithium Metal Anode Surface[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2021,259(2).
APA	Wei, Cheng-Dong,Xue, Hong-Tao,Li, Zhou,Zhao, Qin-Shan,Li, Wen-Xiang,&Tang, Fu-Ling.(2021).P4S10 Modification for Lithium Metal Anode Surface.PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,259(2).
MLA	Wei, Cheng-Dong,et al."P4S10 Modification for Lithium Metal Anode Surface".PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 259.2(2021).