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    Hong-de Liu, Nai-gui Liu, Dun-you Wang, Jun-feng Ren. $ \mathit{{Ab}} $ $ \mathit{{initio}} $ Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 777-784. DOI: 10.1063/1674-0068/cjcp2110188
    Citation: Hong-de Liu, Nai-gui Liu, Dun-you Wang, Jun-feng Ren. $ \mathit{{Ab}} $ $ \mathit{{initio}} $ Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 777-784. DOI: 10.1063/1674-0068/cjcp2110188
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    \mathitAb \mathitinitio Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface

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    • Reduced graphene oxide is the precursor to produce graphene in a large scale; however, to date, there has been no consensus on the electronic structure of reduced graphene oxide. In this study, we carried out an ab initio molecular dynamics simulation to investigate the adsorption process of hydroxyl groups on graphene surface. During the adsorption process, the OH group needs to firstly pass through a physical adsorption complex with the OH above the bridge site of two carbon atoms, next to surmount a transition state, then to be adsorbed at the atop site of a carbon atom. With a 5 \times 5 graphene surface, up to 6 hydroxyl groups can be adsorbed on the graphene surface, indicating the concentration coverage of the hydroxyl groups on graphene surface is about 12%. The simulation results show that the negative adsorption energy increases linearly as the number of adsorbed hydroxyl groups increases, and the band gap also increases linearly with the number of adsorbed hydroxyl groups.
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