Citation: SUN Chao, YAN Liu-Ming, YUE Bao-Hua. Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating[J]. Acta Physico-Chimica Sinica, ;2013, 29(08): 1666-1672. doi: 10.3866/PKU.WHXB201304232 shu

Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating

1.
Department of Chemistry, College of Sciences, Shanghai University Shanghai 200444, P. R. China

Received Date: 29 January 2013
Available Online: 23 April 2013
Fund Project: 国家自然科学基金项目(21073118) (21073118) 上海市教育委员会科研创新项目(13ZZ078) (13ZZ078) 上海市重点学科计划(J50101) (J50101)

Density functional theory calculations are used to investigate the surface structure and electric conductivity of the (010) surface of LiFePO₄ coated with graphene or graphene-like B-C-N. The calculations indicate that the interaction between the coating and LiFePO₄ (010) surface improves the electric conductivity of the LiFePO₄ (010) surface. The band gap decreases from 3.3 to 2.1 eV when the LiFePO₄ (010) surface is coated with graphene. When the LiFePO₄ (010) surface is coated with graphene-like B-C-N, the valence band maximum and conduction band minimum are still dominated by Fe-3d orbitals; however, two in-gap states with an interval of 0.6 eV appear in the band gap, which are attributed to the bonding interaction between graphene-like B-C-N and the LiFePO₄ (010) surface.
- LiFePO₄,
- Graphene,
- Graphene-like B-C-N,
- Density of states,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Improvement of Surface Structure and Enhancement of Conductivity of LiFePO4 Surface by Graphene and Graphene-Like B-C-N Coating

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通讯作者: 陈斌, bchen63@163.com

Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating