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引用本文格式: Zhang Zhan-Dong,Yao Lihua. Effect of oxygen doping on the adsorption of Na on graphene [J]. J. At. Mol. Phys., 2019, 36: 761 (in Chinese) [张占东,姚利花. 氧掺杂对钠在石墨烯上吸附性能的影响 [J]. 原子与分子物理学报, 2019, 36: 761]
 
氧掺杂对钠在石墨烯上吸附性能的影响
Effect of oxygen doping on the adsorption of Na on graphene
摘要点击 172  全文点击 46  投稿时间:2018-08-12  修订日期:2018-09-02
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DOI编号   
中文关键词   钠吸附  掺杂  石墨烯  第一性原理
英文关键词   Sodium adsorption  Doping  Graphene  First-principle study
基金项目   国家自然科学基金
作者单位E-mail
张占东 山西大同大学机电工程学院  
姚利花 山西大同大学机电工程学院 yaolihua2007@126.com 
中文摘要
    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(P-graphene)和氧掺杂的石墨烯(O-graphene)吸附钠原子的吸附能、电荷密度、态密度以及储存量。结果表明,两种石墨烯中,钠原子的最佳吸附位置都是H位。O-graphene对钠原子的吸附能是-4.347 eV,比P-graphene对钠原子的吸附能(-0.71 eV)低很多。O-graphene中钠原子与氧原子和碳原子发生轨道杂化,P-graphene中没有杂化现象。O-graphene能够吸附10个钠原子,较P-graphene多。因此,O-graphene更适合储钠。
英文摘要
    Abstract: By using the first-principles pseudo-potential plane-wave method based on the density function theory, the adsorption energies, charge density, density of states and storage capacities of Na atoms on P-graphene and O-graphene are investigated. The results indicate that the most stable sites are H site in two types of graphenes. The adsorption energy of Na atom on O-graphene is -4.347 eV, which is lower than that of Na atom on the P-graphene. The orbital hybridizations can be observed in the O-graphene, while there is no orbital hybridization in the P-graphene. The O-graphene can adsorb up to ten Na atoms, which is more than that of Na atom on the P-graphene. This work demonstrates that O-graphene is more suitable for storing sodium.

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