基于密度泛函理论的第一性原理方法,本文系统研究了Li在本征石墨烯及BC7、C7N表面的吸附和迁移行为.与本征石墨烯相比,硼含量为12.5at％时提高了Li的吸附能,而氮含量为12.5at％时减弱了Li的吸附能,这归因于掺杂物种具有不同的电子结构.通过NEB方法计算了Li在本征石墨烯、BC7、C7N表面的迁移.结果表明,相比于本征石墨烯,硼含量为12.5at％的石墨烯减弱了Li的扩散,而氮含量为12.5at％的石墨烯促进了Li的扩散,有助于提高石墨烯负极材料的充放电性能.
参考文献
| [1] | Haibo Wang;Chuanjian Zhang;Zhihong Liu .Nitrogen-doped graphene nanosheets with excellent lithium storage properties[J].Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properties and Applications of Materials, Particulary Those Associated with Advanced Technology,2011(14):5430-5434. |
| [2] | Reddy, A.L.M.;Srivastava, A.;Gowda, S.R.;Gullapalli, H.;Dubey, M.;Ajayan, P.M. .Synthesis of nitrogen-doped graphene films for lithium battery application[J].ACS nano,2010(11):6337-6342. |
| [3] | Guoxiu Wang;Xiaoping Shen;Jane Yao .Graphene nanosheets for enhanced lithium storage in lithium ion batteries[J].Carbon,2009(8):2049-2053. |
| [4] | Li, X.;Geng, D.;Zhang, Y.;Meng, X.;Li, R.;Sun, X. .Superior cycle stability of nitrogen-doped graphene nanosheets as anodes for lithium ion batteries[J].Electrochemistry communications,2011(8):822-825. |
| [5] | Toyoura K;Koyama Y;Kuwabara A;Oba F;Tanaka I .First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound[J].Physical review, B. Condensed matter and materials physics,2008(21):214303-1-214303-12-0. |
| [6] | Alexander A. Kuzubov;Aleksandr S. Fedorov;Natalya S. Eliseeva;Felix N. Tomilin;Pavel V. Avramov;Dmitri G. Fedorov .High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations[J].Physical review, B. Condensed matter and materials physics,2012(19):195415:1-195415:4. |
| [7] | 刘光清,王六定,王益军,杨敏.碳掺杂（9,0）型闭口硼氮纳米管场发射第一性原理研究[J].人工晶体学报,2010(01):115-119. |
| [8] | Zhou, Z;Zhao, JJ;Gao, XP;Chen, ZF;Yan, J;Schleyer, PV;Morinaga, M .Do composite single-walled nanotubes have enhanced capability for lithium storage?[J].Chemistry of Materials,2005(5):992-1000. |
| [9] | Hongyu Zhang;Mingwen Zhao;Xiujie He .High Mobility and High Storage Capacity of Lithium in sp-sp~2 Hybridized Carbon Network: The Case of Graphyne[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2011(17):8845-8850. |
| [10] | 赵银昌,戴振宏,隋鹏飞,王伟田.单层BC7片的储锂容量研究[J].中国科学（物理学 力学 天文学）,2013(09):1052-1056. |
| [11] | G. Kresse;J. Furthmuller .Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996(1):15-50. |
| [12] | Mills G.;Schenter GK.;Jonsson H. .REVERSIBLE WORK TRANSITION STATE THEORY - APPLICATION TO DISSOCIATIVE ADSORPTION OF HYDROGEN[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,1995(2/3):305-337. |
| [13] | Valencia F;Romero AH;Ancilotto F;Silvestrelli PL .Lithium adsorption on graphite from density functional theory calculations[J].The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical,2006(30):14832-14841. |
| [14] | C. Ataca;E. Akturk;S. Ciraci;H. Ustunel .High-capacity hydrogen storage by metallized graphene[J].Applied physics letters,2008(4):043123-1-043123-3-0. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%