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

文献类型：期刊论文

作者Jiang, Jiaxin2,3; Wang, Kai2,3; Guo, Hongyan2,3; Zuo, Guizhong1; Zhuo, Zhiwen2,3; Lu, Ning2,3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2022-05-04
卷号24
ISSN号1463-9076
DOI10.1039/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.
WOS关键词HIGH-PERFORMANCE ANODE ; ANIONIC ELECTRONS ; AB-INITIO ; LITHIUM ; TRANSITION ; PREDICTION ; MONOLAYER ; MECHANISM ; CAPACITY ; GRAPHENE
资助项目Anhui Provincial Natural Science Foundation[2008085QA33] ; National Natural Science Foundation of China[11775261] ; Hefei Advanced Computing Center
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000784883400001
出版者ROYAL SOC CHEMISTRY
资助机构Anhui Provincial Natural Science Foundation ; National Natural Science Foundation of China ; Hefei Advanced Computing Center
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.Chinese Acad Sci, Inst Plasma Phys, HIPS, Hefei 230031, Peoples R China
2.Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui, Peoples R China
3.Anhui Normal Univ, Minist Educ, Key Lab Funct Mol Solids, Anhui Prov Key Lab Optoelect Mat Sci & Technol, Wuhu 241000, Anhui, 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).

入库方式： OAI收割

来源：合肥物质科学研究院

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