Two-dimensional MnN utilized as high-capacity anode for Li-ion batteries  

作　　者：Junping Hu Zhangyin Wang Genrui Zhang Yu Liu Ning Liu Wei Li Jianwen Li Chuying Ouyang Shengyuan A.Yang 胡军平;王章寅;张根瑞;刘宇;刘宁;李未;李健文;欧阳楚英;杨声远(Key Laboratory of Optoelectronic Materials and New Energy Technology,Nanchang Institute of Technology,Nanchang 330099,China;Department of Physics,Laboratory of Computational Materials Physics,Jiangxi Normal University,Nanchang 330022,China;Research Laboratory for Quantum Materials,Singapore University of Technology and Design,Singapore 487372,Singapore)

机构地区：[1]Key Laboratory of Optoelectronic Materials and New Energy Technology,Nanchang Institute of Technology,Nanchang 330099,China [2]Department of Physics,Laboratory of Computational Materials Physics,Jiangxi Normal University,Nanchang 330022,China [3]Research Laboratory for Quantum Materials,Singapore University of Technology and Design,Singapore 487372,Singapore

出　　处：《Chinese Physics B》2021年第4期402-408,共7页中国物理B（英文版）

基　　金：Project supported by the Scientific Research Fund of Jiangxi Provincial Education Department,China(Grant No.GJJ190962);the National Natural Science Foundation of China(Grant Nos.11904153,51962010,61961027,12064026,and 12064014);Jiangxi Province Natural Science Foundation,China(Grant No.20202BABL211008)。

摘　　要：When developing high performance lithium-ion batteries,high capacity is one of the key indicators.In the last decade,the progress of two-dimensional(2 D) materials has provided new opportunities for boosting the storage capacity.Here,based on first-principles calculation method,we predict that MnN monolayer,a recently proposed 2 D nodal-loop halfmetal containing the metallic element Mn,can be used as a super high-capacity lithium-ion batteries anode.Its theoretical capacity is above 1554 mA-h/g,more than four times that of graphite.Meanwhile,it also satisfies other requirements for a good anode material.Specifically,we demonstrate that MnN is mechanically,dynamically,and thermodynamically stable.The configurations before and after lithium adsorption exhibit good electrical conductivity.The study of Li diffusion on its surface reveals a very low diffusion barrier(~ 0.12 eV),indicating excellent rate performance.The calculated average open-circuit voltage of the corresponding half-cell at full charge is also very low(~0.22 V),which facilitates higher operating voltage.In addition,the lattice changes of the material during lithium intercalation are very small(~ 1.2%-~4.8%),which implies good cycling performance.These results suggest that 2 D MnN can be a very promising anode material for lithium-ion batteries.

关 键 词：first-principles calculations Li-ion batteries energy storage physical propertyies 

分 类 号：TM912[电气工程—电力电子与电力传动]