A theoretical study of high-performance β-In2Se3 monolayer as the anode material for alkali-metal (Li/Na/K)-ion batteries
Source abstract
Abstract
With density functional theory calculations, we systematically studied the adsorption and migration properties of Li/Na/K ions on the β-In2Se3 monolayer to evaluate the performance of β-In2Se3 as an anode material for alkaline-ion batteries. The dynamical and thermal dynamical stability of the β-In2Se3 monolayer is verified by both phonon and ab initio molecular dynamics simulation. The negative adsorption energies of Li, Na, and K ions on the β-In2Se3 monolayer are −1.93, −1.96, and −2.48 eV, respectively, indicating superior ion affinity for Li/Na/K. The predicted specific capacities are 115 mAh/g (Li) and 230 mAh/g (Na/K), and the related volumetric capacities are 698 mAh/cm3 (Li) and 1396 mAh/cm3 (Na/K), respectively. The corresponding energy densities are estimated at 180, 426 and 413 mWh/g for Li/Na/K. Moreover, the ultra-low diffusion barriers for Li/Na/K ions are predicted to be 0.20, 0.14, and 0.09 eV, suggesting a higher ion mobility on the surface of β-In2Se3 monolayer compared to many previously reported anode materials. The above results suggest that β-In2Se3 can be a promising anode material for (Li/Na/K) ion batteries.
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Research context
OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · 2D Materials and Applications
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References (76)
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