Two-dimensional CrP_(2) with high specific capacity and fast charge rate for lithium-ion battery  

作　　者：王晓允 荆涛 梁冬梅 Xiaoyun Wang;Tao Jing;Dongmei Liang(College of Electrical and Mechanical Engineering,Xuchang University,Xuchang 461000,China;College of Science,Kaili University,Kaili 556011,China)

机构地区：[1]College of Electrical and Mechanical Engineering,Xuchang University,Xuchang 461000,China [2]College of Science,Kaili University,Kaili 556011,China

出　　处：《Chinese Physics B》2023年第6期489-494,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11964006);the Science and Technology Foundation of Kaili University(Grant No.2022ZD06);the Specialized Research Fund for the Doctoral Program of Kaili University(Grant Nos.BS201601 and BS201702)。

摘　　要：The electrode material is regarded as one of the key factors that determine the performance of lithium-ion batteries(LIBs).However,it is still a challenge to search for an anode material with large capacity,low diffusion barrier,and good stability.In the present work,two new CrP_(2) monolayers(Pmmn-CrP_(2) and Pmma-CrP_(2)) are predicted by means of first principles swarm structure search.Our study shows that both the two CrP_(2) monolayers have high dynamical and thermal stability,as well as excellent electron conductivity.Additionally,Pmmn-CrP_(2) exhibits a remarkably high storage capacity of 705 mA·h·g^(-1) for Li,meanwhile the diffusion energy barrier of Li on the surface of this monolayer is 0.21 eV,ensuring it as a high-performance anode material for LIBs.We hope that our study will inspire researchers to search for new-type two-dimensional(2D) transition metal phosphides for the electrode materials of LIB s.

关 键 词：lithium-ion battery electronic structure first principles 

分 类 号：TM912[电气工程—电力电子与电力传动] TB34[一般工业技术—材料科学与工程]