Journal
JOURNAL OF MOLECULAR MODELING
Volume 28, Issue 6, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-022-05144-5
Keywords
Anode materials; Two-dimensional; Excellent rate performance; Sodium-potassium ion battery; First-principles calculations
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Funding
- Department of Science and Technology of Jilin Province [20190303069SF]
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First-principles calculations and molecular dynamics simulations were used to investigate the electrochemical performance of monolayer gamma-PC in Na- and K-ion batteries. The results show that the monolayer gamma-PC has thermal and dynamic stability, enhanced electrical conductivity, high adsorption energies, high capacity, and low diffusion barriers. These findings suggest that the monolayer gamma-PC is a promising anode material for both Na-ion and K-ion batteries.
First-principles calculations based on density functional theory were used to investigate the electrochemical performance of monolayer gamma-PC for Na- and K-ion batteries. Molecular dynamics simulations indicate that the monolayer gamma-PC have the thermal and dynamic stability. A substantial charge transfer from the Na/K atoms to the gamma-PC sheet enhances the electrical conductivity of gamma-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 gamma-PC monolayer are 0.034 eV for Na and 0.027 eV for K, indicating excellent rate performance. The gamma-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 gamma-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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