Twin-graphene as a Promising Anode Material for Na-Ion Rechargeable Batteries

被引：70

作者：

Dua, Harkishan ^{[1
]}

Deb, Jyotirmoy ^{[1
]}

Paul, Debolina ^{[1
]}

Sarkar, Utpal ^{[1
]}

机构：

[1] Assam Univ, Dept Phys, Silchar 788011, India

来源：

ACS APPLIED NANO MATERIALS | 2021年 / 4卷 / 05期

关键词：

density functional theory; twin-graphene; Na-ion battery; adsorption of Na; theoretical capacity; open-circuit voltage; diffusion of Na; ELASTIC BAND METHOD; SODIUM-ION; HIGH-CAPACITY; PENTA-GRAPHENE; 1ST PRINCIPLE; LITHIUM; DIFFUSION; GRAPHYNE; PERFORMANCE; STORAGE;

D O I：

10.1021/acsanm.1c00460

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页码：4912 / 4918

页数：7

共 65 条

[1] Prototype systems for rechargeable magnesium batteries [J].