First principles study of P-doped borophene as anode materials for lithium ion batteries

Chen Hui; Zhang Wei; Tang Xian-Qiong; Ding Yan-Huai; Yin Jiu-Ren; Jiang Yong; Zhang Ping; Jin Haibao

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First principles study of P-doped borophene as anode materials for lithium ion batteries

机译：P掺杂的硼苯作为锂离子电池负极材料的首要原理研究

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In this paper, Li storage in P-doped borophene nanosheet was stimulated by Density Functional Theory (DFT). Without destroying the nanosheet structure, borophene doped with P atom possessed high binding energy of 3.42 eV. The electronic properties, binding energy, capacity and open-circuit voltage of P-doped borophene were calculated. These results demonstrated that P-doping has a positive effect on the Li storage of borophene nanosheet. Besides, the maximum adsorption number of Li atoms in P-doped borophene is 18, accompanied with an ultra-high theoretical capacity of 1732 mAh/g. (c) 2017 Elsevier B.V. All rights reserved.

机译：在本文中，密度泛函理论（DFT）刺激了P掺杂的硼苯纳米片中Li的存储。在不破坏纳米片结构的情况下，掺杂有P原子的硼苯具有3.42 eV的高结合能。计算了P掺杂硼苯的电子性能，结合能，电容和开路电压。这些结果表明，P掺杂对硼烷纳米片的Li存储有积极的影响。此外，P掺杂的硼苯中锂原子的最大吸附数为18，同时具有1732 mAh / g的超高理论容量。（c）2017 Elsevier B.V.保留所有权利。

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来源
《Applied Surface Science》 |2018年第ptab期|198-205|共8页
作者
Chen Hui; Zhang Wei; Tang Xian-Qiong; Ding Yan-Huai; Yin Jiu-Ren; Jiang Yong; Zhang Ping; Jin Haibao;
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作者单位

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Xiangtan Univ, Inst Rheol Mech, Xiangtan 411105, Peoples R China;

Univ North Carolina Chapel Hill, Dept Chem, Chapel Hill, NC 27599 USA;

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正文语种 eng
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关键词
P-doped borophene; Binding energy; Li storage; Anode materials; DFT;

机译：掺磷硼苯;键合能;锂存储;阳极材料;DFT;

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First principles study of P-doped borophene as anode materials for lithium ion batteries

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