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引用本文格式: Yao Lihua,ZHEN Hai-Long. The study of boron-doped graphene as anode materials for sodium ion batteries [J]. J. At. Mol. Phys., 2019, 36: 437 (in Chinese) [姚利花,甄海龙. B掺杂的石墨烯作为钠离子电池负极材料的研究 [J]. 原子与分子物理学报, 2019, 36: 437]
 
B掺杂的石墨烯作为钠离子电池负极材料的研究
The study of boron-doped graphene as anode materials for sodium ion batteries
摘要点击 16  全文点击 4  投稿时间:2018-05-06  修订日期:2018-05-31
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DOI编号   
中文关键词   石墨烯  钠吸附  掺杂  第一性原理
英文关键词   graphene  Na adsorption  doping  first-principle study
基金项目   国家自然科学基金
作者单位E-mail
姚利花 山西大同大学机电工程学院 yaolihua2007@126.com 
甄海龙 山西大同大学物理与电子科学学院  
中文摘要
    摘要:采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对钠原子的吸附行为。主要研究了三种石墨烯:本征石墨烯(P-graphene)、硼掺杂的石墨烯(Defect-Ⅰ)和硼掺杂的叽咯石墨烯(Defect-Ⅱ)。结果表明,与P-graphene相比,Defect-Ⅰ和Defect-Ⅱ在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异。Defect-Ⅰ和Defect-Ⅱ对钠原子的吸附能分别是-3.250 eV和-2.332 eV,约为P-graphene对钠原子吸附能的1.71倍和1.23倍。态密度计算结果表明,Defect-Ⅰ和Defect-Ⅱ中钠原子与硼原子发生轨道杂化,而P-graphene中不存在轨道杂化现象。Defect-Ⅰ和Defect-Ⅱ对钠原子的吸附量分别是9和8个,与P-graphene相比提高。因此,石墨烯中掺杂硼有望成为一种新型的储钠材料。
英文摘要
    Abstract: We investigate the adsorption properties of Na atoms on graphenes using the first-principles method of density functional theory combined with the pseudopotential approximation. Three types of graphenes have been mainly considered: pristine graphene (P-graphene), B-doped graphene (Defect-Ⅰ) and B-doped pyrrolic (Defect-Ⅱ). The results indicate that two types of graphenes, i.e. doped with B to replace C atoms of graphene and N atoms of pyrrolic, exhibit prodigious differences from the pristine graphene in terms of the adsorption energy, charge density, density of states and Na storage capacity on graphenes. The adsorption energies of Na on Defect-Ⅰ and Defect-Ⅱ are -3.250 eV and -2.332 eV, which are over 1.71 and 1.23 times that of Na on the pristine graphene. Moreover, the orbital hybridizations can be observed in Defect-Ⅰ and Defect-Ⅱ, while there is no evidence of orbital hybridization in the pristine graphene. Defect-Ⅰ and Defect-Ⅱ can adsorb up to nine and eight Na atoms, which are larger than that of pristine graphene. Therefore, B-doped graphenes are expected to be novel materials for storing Na.

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