石墨烯和硼氮类石墨烯对LiFePO<sub>4</sub>表面结构的改进及其电导的促进作用

引用本文: 孙超, 严六明, 岳宝华. 石墨烯和硼氮类石墨烯对LiFePO₄表面结构的改进及其电导的促进作用[J]. 物理化学学报, 2013, 29(08): 1666-1672. doi: 10.3866/PKU.WHXB201304232 shu

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

石墨烯和硼氮类石墨烯对LiFePO₄表面结构的改进及其电导的促进作用

基金项目:
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)

上海市高等教育内涵建设&ldquo

工程《材料基因工程》项目资助

摘要:

利用密度泛函理论研究石墨烯和硼氮类石墨烯包覆对LiFePO₄ (010)表面结构和电导性质的影响. 结果表明包覆层和LiFePO₄ (010)表面之间的相互作用可以改善LiFePO₄ (010)表面的电导性能. 石墨烯包覆LiFePO₄ (010)表面后, 禁带宽度从3.3 eV减小到2.1 eV. 硼氮类石墨烯包覆LiFePO₄ (010)表面后, 虽然其价带顶和导带底仍由Fe的3d轨道贡献, 但禁带中出现两个间隔为0.6 eV的带隙态, 由硼氮类石墨烯与LiFePO₄(010)表面有直接接触并形成共价键的B原子和N原子贡献.

关键词:

English

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: 09 July 2013
Fund Project:
国家自然科学基金项目(21073118)

上海市教育委员会科研创新项目(13ZZ078)

上海市重点学科计划(J50101)

上海市高等教育内涵建设&ldquo

工程《材料基因工程》项目资助

Abstract:

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.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

石墨烯和硼氮类石墨烯对LiFePO₄表面结构的改进及其电导的促进作用

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

石墨烯和硼氮类石墨烯对LiFePO4表面结构的改进及其电导的促进作用

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

石墨烯和硼氮类石墨烯对LiFePO₄表面结构的改进及其电导的促进作用

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

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs