A theoretical study of high-performance β-In2Se3 monolayer as the anode material for alkali-metal (Li/Na/K)-ion batteries

作者：Wu, Daomei; Fu, Bing; Wang, Shan; Liang, Yunye; Xie, Yiqun; Ye, Xiang^*; Sun, Shoutian^*

来源：Journal of Materials Science, 2023, 58(18): 7660-7672.

DOI：10.1007/s10853-023-08525-0

• ELASTIC BAND METHOD
• LITHIUM-ION
• HIGH-CAPACITY
• ENERGY-STORAGE
• ELECTRODE MATERIAL
• LI
• SODIUM
• NA
• DENSITY
• MXENES

With density functional theory calculations, we systematically studied the adsorption and migration properties of Li/Na/K ions on the beta-In2Se3 monolayer to evaluate the performance of beta-In2Se3 as an anode material for alkaline-ion batteries. The dynamical and thermal dynamical stability of the beta-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 beta-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/cm(3) (Li) and 1396 mAh/cm(3) (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 beta-In2Se3 monolayer compared to many previously reported anode materials. The above results suggest that beta-In2Se3 can be a promising anode material for (Li/Na/K) ion batteries. @@@ [GRAPHICS] @@@ .

• 单位
  南昌大学