Adsorption and ultrafast diffusion of lithium in bilayer graphene: Ab initio and kinetic Monte Carlo simulation study

  title={Adsorption and ultrafast diffusion of lithium in bilayer graphene: 
Ab initio
 and kinetic Monte Carlo simulation study},
  author={Kehua Zhong and Ruina Hu and Guigui Xu and Yanmin Yang and Jian-min Zhang and Zhigao Huang},
  journal={Physical Review B},
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries. Based on energy barriers directly obtained from first-principle calculations for single-Li and two-Li intercalated BLG, a new equation was deduced for predicting energy barriers considering Li's interactions for multi-Li intercalated BLG. Our calculated… 

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