期刊
MATERIALS RESEARCH EXPRESS
卷 2, 期 10, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2053-1591/2/10/105016
关键词
graphene; strain; lithium; adsorption energy; energy barrier
Large strain is produced within graphene sheets, which serve as a critical component in lithium-ion batteries, due to the expansion of the electrodes. First-principles calculations are therefore employed to investigate the interaction of Li with strained single-layer graphene. It is found that tensile strain enhances Li binding on graphene and significantly reduces the formation energy of divacancies. In addition, Li diffusion through graphene with defects is facilitated by tensile strain, whereas diffusion parallel to the plane of pristine graphene is slightly hindered.
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