期刊
RSC ADVANCES
卷 5, 期 22, 页码 17042-17048出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra15010d
关键词
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资金
- National Natural Science Foundation of China [51474113, 51474037, 51274106, 21403111]
- Science and Technology Support Program of Jiangsu Province [BE2012143, BE2013071]
- Jiangsu Province's Postgraduate Cultivation and Innovation Project [CXZZ13_0662]
- Jiangsu Province Science Foundation for Youths [BK20140526, BK2012394]
- China Postdoctoral Science Foundation [2014M561576]
- Research Foundation for Advanced Talents of Jiangsu University [13JDG100]
Using density functional theory calculations, we have investigated the adsorption of Na on pristine and Nsubstituted defective graphene sheets (graphitic, pyridinic, and pyrrolic structures) and explored their application in Na-ion batteries. The adsorption energy and the charge transfer of Na on the various types of sheet were calculated. The effects of N-substitution were also studied by electronic structure analysis, including the total electronic density of states, partial electron density of states, and charge density differences. The results show that electron-rich structures have a negative influence on Na binding, while electron-deficient structures are beneficial. The Na storage capacities of different sheets were evaluated by optimizing multiple Na atom adsorbed structures. We found that more Na atoms can be stored on electron-deficient sheets, making them promising for practical application as electrode materials in Na-ion batteries.
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