Chen Qinyi, Wang Haochi, Li Hui, Duan Qian, Jiang Dayong, Hou Jianhua
School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, People's Republic of China.
Engineering Research Center of Optoelectronic Functional Materials, Ministry of Education, Changchun, 130022, People's Republic of China.
J Mol Model. 2020 Mar 4;26(4):66. doi: 10.1007/s00894-020-4326-7.
Sodium (Na)-ion batteries (NIBs) and potassium (K)-ion batteries (KIBs) have grabbed great attention because they are cheaper, more abundant in earth, and safer alternatives of lithium-ion batteries. However, the lack of anode materials for NIBs/KIBs with good performance has been the main obstacle. In this paper, we studied monolayer MnC by carrying out calculations on the basis of first principle study to see if it can be a potential anode material for NIBs and KIBs. Calculation results show that monolayer MnC processes good negative adsorption energies of - 2.83 eV for Na and - 2.16 eV for K. Moreover, MnC has comparable theoretical capacities for Na and K of 475 mAh/g and 253 mAh/g, respectively. Our calculation results manifest that the MnC can be a promising anode material for NIBs. MnC monolayer absorbed with two layers of Na atoms.
钠离子电池（NIBs）和钾离子电池（KIBs）因其成本更低、在地壳中储量更为丰富且安全性更高，是锂离子电池的替代选择，从而备受关注。然而，缺乏性能良好的NIBs/KIBs负极材料一直是主要障碍。在本文中，我们通过基于第一性原理研究进行计算，研究了单层MnC，以确定它是否可以成为NIBs和KIBs的潜在负极材料。计算结果表明，单层MnC对Na的负吸附能为-2.83 eV，对K的负吸附能为-2.16 eV。此外，MnC对Na和K的理论容量分别为475 mAh/g和253 mAh/g，具有可比性。我们的计算结果表明，MnC可以成为一种很有前景的NIBs负极材料。MnC单层吸附了两层Na原子。
