Materials Reports  2019, Vol. 33 Issue (Z2): 43-47 |
| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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| First Principle Calculations on Adsorption and Diffusion Behavior of Li on Graphene Surface |
| JIA Ying
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| School of Mining and Coal, Inner Mongolia University of Science & Technology, Baotou 014010 |
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Abstract Adsorption and diffusion behavior of Li on graphene surface, band structures, density of states (DOS), electron transferring and electron density differences before and after Li adsorption on graphene were calculated by using first principle method based on density functional theory (DFT). The diffusion energy barrier of Li on 4×4 graphene is 0.336 eV, and the adsorption energy of Li on center of C6 ring position is 1.569 eV, there is 0.870 7e for charge transfer, the 2p orbital of Li and C atom are hybrid. Li on graphene migrates mainly cross C-C bridge and diffuse in the adjacent center of C6 ring position, where the center of C6 ring position is the most stable adsorption site. Graphene+Li have metal properties. There are ionic bonds and covalent bonds between Li and graphene.
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Published: 25 November 2019
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| About author:: Ying Jia, female, lecturer at Inner Mongolia University of Science and Technology, graduated from the School of Mechanical Engineering of Inner Mongolia University of Science and Technology in 2015. The main research direction is nanomaterials. |
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