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Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study

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Abstract

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

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Funding

This work is supported by the National Natural Science Foundation of China (Grant No. 61774023) and the Scientific and Technological Development Project of Jilin Province, China (Grant No. 20190101008JH).

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Authors and Affiliations

  1. School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, People’s Republic of China

    Qinyi Chen, Haochi Wang, Hui Li, Qian Duan, Dayong Jiang & Jianhua Hou

  2. Engineering Research Center of Optoelectronic Functional Materials, Ministry of Education, Changchun, 130022, People’s Republic of China

    Qian Duan, Dayong Jiang & Jianhua Hou

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  1. Qinyi Chen
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  2. Haochi Wang
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  3. Hui Li
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Correspondence to Jianhua Hou.

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Chen, Q., Wang, H., Li, H. et al. Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study. J Mol Model 26, 66 (2020). https://doi.org/10.1007/s00894-020-4326-7

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  • DOI: https://doi.org/10.1007/s00894-020-4326-7

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