An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene
The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2017-07-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/10/7/761 |