期刊
ACS APPLIED NANO MATERIALS
卷 4, 期 5, 页码 4912-4918出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsanm.1c00460
关键词
density functional theory; twin-graphene; Na-ion battery; adsorption of Na; theoretical capacity; open-circuit voltage; diffusion of Na
资金
- DST SERB
- Department of Science and Technology (DST), New Delhi, India
- Council of Scientific and Industrial Research (CSIR), India
- DST, New Delhi, India [EMR/2016/006764]
The twin-graphene structure shows promising potential as an anode material in sodium-ion rechargeable batteries due to its high theoretical capacitance and good diffusivity.
In this work, using density functional theory, a twin-graphene-based anode material is investigated for the use in rechargeable ion batteries with sodium as the intercalating ion. The pristine twin-graphene structure yielded two best adsorption sites of its surface where the Na atoms are adsorbed in a layer-wise fashion. We report a theoretical capacitance of 496.2 mAh/g for Na-adsorbed twin-graphene, which is significantly higher than those of many other carbon allotropies. From NEB calculations, a low diffusion barrier in twin-graphene suggests good diffusivity, and with a moderate value of open-circuit voltage, twin-graphene is a good choice for applications as an anode material in Na-ion rechargeable batteries.
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