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Chin. Phys. B, 2021, Vol. 30(4): 046302    DOI: 10.1088/1674-1056/abdda8
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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

Junping Hu(胡军平)1, Zhangyin Wang(王章寅)1, Genrui Zhang(张根瑞)1, Yu Liu(刘宇)1, Ning Liu(刘宁)1, Wei Li(李未)1, Jianwen Li(李健文)1, Chuying Ouyang(欧阳楚英)2,†, and Shengyuan A. Yang(杨声远)3
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
Abstract  When developing high performance lithium-ion batteries, high capacity is one of the key indicators. In the last decade, the progress of two-dimensional (2D) 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 2D nodal-loop half-metal containing the metallic element Mn, can be used as a super high-capacity lithium-ion batteries anode. Its theoretical capacity is above 1554 mAh/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 2D MnN can be a very promising anode material for lithium-ion batteries.
Keywords:  first-principles calculations      Li-ion batteries      energy storage      physical propertyies  
Received:  17 December 2020      Revised:  15 January 2021      Accepted manuscript online:  20 January 2021
PACS:  63.20.dk (First-principles theory)  
  82.47.Aa (Lithium-ion batteries)  
  82.47.Jk (Photoelectrochemical cells, photoelectrochromic and other hybrid electrochemical energy storage devices)  
  96.15.Pf (Physical properties of materials)  
Fund: 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), and Jiangxi Province Natural Science Foundation, China (Grant No. 20202BABL211008).
Corresponding Authors:  Corresponding author. E-mail: cyouyang@jxnu.edu.cn   

Cite this article: 

Junping Hu(胡军平), Zhangyin Wang(王章寅), Genrui Zhang(张根瑞), Yu Liu(刘宇), Ning Liu(刘宁), Wei Li(李未), Jianwen Li(李健文), Chuying Ouyang(欧阳楚英), and Shengyuan A. Yang(杨声远) Two-dimensional MnN utilized as high-capacity anode for Li-ion batteries 2021 Chin. Phys. B 30 046302

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