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2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study

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Abstract

First-principles calculations based on density functional theory were used to investigate the electrochemical performance of monolayer γ-PC for Na- and K-ion batteries. Molecular dynamics simulations indicate that the monolayer γ-PC have the thermal and dynamic stability. A substantial charge transfer from the Na/K atoms to the γ-PC sheet enhances the electrical conductivity of γ-PC. The results show that the adsorption energies of Na and K are 1.53 eV and 2.04 eV, respectively, which are much higher than Na/K bulk cohesive energy and sufficiently ensure stability and safety. Additionally, the low diffusion barriers on γ-PC monolayer are 0.034 eV for Na and 0.027 eV for K, indicating excellent rate performance. The γ-PC sheet has a high theoretical capacity for both Na (519.9 mAh/g) and K (326.6 mAh/g) ion batteries, which can satisfy the requirement of energy storage devices to anode materials. Our results strongly suggest that 2D γ-PC monolayer is an exceedingly promising anode material for both NIBs and KIBs with high adsorption energies, high capacity, and low diffusion barriers.

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Funding

This work was financially supported by the Department of Science and Technology of Jilin Province (grant number 20190303069SF).

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Authors and Affiliations

  1. School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China

    Bingxin Mao, Hui Li, Qian Duan & Jianhua Hou

  2. Engineering Research Center of Optoelectronic Functional Materials, Ministry of Education, Changchun, 130022, China

    Qian Duan

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  1. Bingxin Mao
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  2. Hui Li
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Contributions

Bingxin Mao: investigation, data curation, writing—original draft. Hui Li: writing—reviewing and editing. Qian Duan: writing—reviewing and editing, funding acquisition. Jianhua Hou: software, writing—reviewing and editing, project administration, formal analysis.

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Correspondence to Qian Duan or Jianhua Hou.

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Mao, B., Li, H., Duan, Q. et al. 2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study. J Mol Model 28, 152 (2022). https://doi.org/10.1007/s00894-022-05144-5

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