期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 48, 页码 28055-28062出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5102175
关键词
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资金
- National Natural Science Foundation of China [20973175, 21233009]
- Natural Science Foundation of Fujian Province [2011J05036, 2011J05039]
To understand the effect of topological defects on the Li adsorption on graphene, we have performed first-principles calculations to study the adsorption and diffusion of a lithium adatom on graphene with (5, 0)vertical bar(3, 3), (2, 1)vertical bar(2, 1), and (2, 0)vertical bar(2, 0) grain boundaries (GBs). Our results show that the adsorption of a Li adatom on defect-free graphene is endothermic with respect to the bulk Li and the adsorption of a Li adatom on the GBs of graphene is exothermic. In particular, the presence of a (2, 0)vertical bar(2, 0) GB leads to a decrease of about 0.92 eV in the adsorption energy of a Li adatom on graphene. This suggests that GBs would significantly enhance the Li adsorption on graphene. In three cases of GBs, the energy barrier for the diffusion of a Li adatom along the boundary is lower than that perpendicular to the boundary, indicating that a Li adatom tends to diffuse along the boundary and to migrate from nonboundary sites toward the boundary zone. The difference charge density and the Bader charge analysis both show there is a significant charge transfer from the Li adatom to its nearest neighboring carbon atoms.
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