First-Principles Studies of Lithium Adsorption and Diffusion on Graphene with Grain Boundaries
| Autor: | Yongfan Zhang, Liujiang Zhou, Z. F. Hou, Li-Ming Wu |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Graphene
Diffusion chemistry.chemical_element Charge density Endothermic process Surfaces Coatings and Films Electronic Optical and Magnetic Materials Topological defect law.invention General Energy Adsorption chemistry Chemical physics Computational chemistry law Lithium Grain boundary Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry C. 118:28055-28062 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp5102175 |
| Popis: | 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)|(3, 3), (2, 1)|(2, 1), and (2, 0)|(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)|(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 analysi... |
| Databáze: | OpenAIRE |
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