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.
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).
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