期刊
CHEMICAL PHYSICS LETTERS
卷 734, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2019.136733
关键词
Net-Y; Na-ion battery; Density function theory; Diffusion barrier; Open circuit voltage
资金
- National Natural Science Foundation of China [11804169, 11804165, 11747029]
- Natural Science Foundation of Jiangsu Province [BK20180741, 18KJB140011]
- Nanjing University of Posts and Telecommunications [NY218077]
We investigate a novel 2D carbon allotrope (net-Y) as anode material candidate for Na-ion battery based on density function theory (DFT) calculation. Na-decorated net-Y exhibits good metallic properties with moderate average open circuit voltage of 0.44 V and diffusion barrier of 0.35 eV. Moreover, the calculated maximum Na storage capacity can get to 1787 mAh/g. Furthermore, the first principles molecular dynamics (MD) were performed to demonstrate the thermostability of the Na-ion battery in the near room temperature. Net-Y can be a potential anode material in Na ion battery field with large capacity, low diffusion energy barrier and good thermostability.
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