【摘要】：采用基于密度泛函理論的第一性原理方法,研究了本征石墨烯及缺陷石墨烯對(duì)Na原子的吸附行為.主要研究了三種石墨烯:本征石墨烯、B摻雜的石墨烯和N摻雜的石墨烯.結(jié)果表明,與本征石墨烯相比,B摻雜的石墨烯和N摻雜的石墨烯在吸附能、電荷密度、態(tài)密度和儲(chǔ)鈉量方面表現(xiàn)出很大的差異.B摻雜的石墨烯對(duì)Na原子的吸附能是-1.93 e V,約為本征石墨烯對(duì)Na原子吸附能的2.7倍;與本征石墨烯相比,N摻雜的石墨烯對(duì)Na原子的吸附能明顯增大.態(tài)密度計(jì)算結(jié)果表明,Na原子與B摻雜的石墨烯中的B原子發(fā)生軌道雜化,而本征石墨烯和N摻雜的石墨烯中不存在軌道雜化現(xiàn)象.B摻雜的石墨烯對(duì)Na原子的吸附量是3個(gè),與本征石墨烯相比顯著提高.因此,B摻雜的石墨烯有望成為一種新型的儲(chǔ)鈉材料.
[Abstract]:The adsorption behavior of intrinsic graphene and defective graphene to Na atom was studied by using the first principle method based on density functional theory. Three kinds of graphene were studied in this paper: graphene doped with intrinsic graphene B and graphene doped with N. The results show that the adsorption energy and charge density of N-doped graphene and B doped graphene are higher than those of intrinsic graphene. The adsorption energy of graphene doped with B on Na atom is -1.93 EV, which is about 2.7 times of that of intrinsic graphene atom. Compared with the intrinsic graphene, the adsorption energy of N-doped graphene on Na atom is obviously increased. The calculation results of density of states show that there is orbital hybridization between Na atom and B atom in B doped graphene, but there is no orbital hybridization in intrinsic graphene and N doped graphene. The adsorption capacity of B doped graphene on Na atom is 3. Compared with the intrinsic graphene, it is much higher. Therefore, B-doped graphene is expected to become a new sodium storage material.
【作者單位】： 山西大同大學(xué)機(jī)電工程學(xué)院;
【基金】：國(guó)家自然科學(xué)基金(50972014,51072024,51132002,51372282) 大同市科技基礎(chǔ)條件平臺(tái)建設(shè)項(xiàng)目(2016141,2017159) 大同市工業(yè)重點(diǎn)研發(fā)計(jì)劃項(xiàng)目(2017014)
【分類(lèi)號(hào)】：O469

【參考文獻(xiàn)】

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1 顧芳;張加宏;陳云云;劉清`，

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