Anisotropic electrene T '-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries

doi:10.1039/d1cp05365e

	Anisotropic electrene T '-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries
	Jiang, Jiaxin 1,2; Wang, Kai 1,2; Guo, Hongyan 1,2; Zuo, Guizhong 3; Zhuo, Zhiwen 1,2; Lu, Ning 1,2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2022-05-04
卷号	24
ISSN号	1463-9076
DOI	10.1039/d1cp05365e
通讯作者	Zhuo, Zhiwen(zhuozw@ahnu.edu.cn) ; Lu, Ning(luning@ahnu.edu.cn)
英文摘要	There is an urgent need for high-performance rechargeable electrical storage devices as a supplement or a substitution for lithium ion batteries (LIBs) due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T '-Ca2P as an anode material for Na/K ion batteries developed using first principles calculations. Our calculated results show that the T '-Ca2P monolayer is an antiferromagnetic semiconducting electrene with a spin-polarized electron gas. It exhibits suitable adsorption for both Na and K atoms, and its anisotropic migration energy barriers are 0.050/0.101 eV and 0.037/0.091 eV in the b/a direction, respectively. The theoretical capacities for Na and K are both 482 MA h g(-1), whereas the average working voltage platforms are 0.171-0.226 V and 0.013-0.267 V, respectively. All the results reveal that the T '-Ca2P monolayer has promising prospects for application as an anode material for Na/K ion batteries.
资助项目	Anhui Provincial Natural Science Foundation[2008085QA33] ; National Natural Science Foundation of China[11775261] ; Hefei Advanced Computing Center
WOS关键词	HIGH-PERFORMANCE ANODE ; ANIONIC ELECTRONS ; AB-INITIO ; LITHIUM ; TRANSITION ; PREDICTION ; MONOLAYER ; MECHANISM ; CAPACITY ; GRAPHENE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000784883400001
资助机构	Anhui Provincial Natural Science Foundation ; National Natural Science Foundation of China ; Hefei Advanced Computing Center
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/128585]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhuo, Zhiwen; Lu, Ning
作者单位	1.Anhui Normal Univ, Minist Educ, Key Lab Funct Mol Solids, Anhui Prov Key Lab Optoelect Mat Sci & Technol, Wuhu 241000, Anhui, Peoples R China 2.Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, HIPS, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Jiang, Jiaxin,Wang, Kai,Guo, Hongyan,et al. Anisotropic electrene T '-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24.
APA	Jiang, Jiaxin,Wang, Kai,Guo, Hongyan,Zuo, Guizhong,Zhuo, Zhiwen,&Lu, Ning.(2022).Anisotropic electrene T '-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24.
MLA	Jiang, Jiaxin,et al."Anisotropic electrene T '-Ca2P with electron gas magnetic coupling as anode material for Na/K ion batteries".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24(2022).