Li在石墨烯表面吸附与迁移的第一性原理研究

材料导报

2019, Vol. 33

Issue (Z2): 43-47

无机非金属及其复合材料

Li在石墨烯表面吸附与迁移的第一性原理研究

贾颖

内蒙古科技大学矿业与煤炭学院,包头 014010

First Principle Calculations on Adsorption and Diffusion Behavior of Li on Graphene Surface

JIA Ying

School of Mining and Coal, Inner Mongolia University of Science & Technology, Baotou 014010

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摘要本工作研究了Li在石墨烯表面的吸附和迁移行为。基于密度泛函理论(DFT)的第一性原理方法,计算了Li在本征石墨烯表面的吸附特性和迁移行为以及石墨烯吸附Li前后的能带结构、态密度、电荷转移、差分电荷密度。Li在4×4石墨烯表面的扩散能垒为0.336 eV,其在C₆环芯位的吸附能为1.569 eV,电荷转移量为0.870 7e,Li原子的2p轨道和C原子的2p轨道出现杂化。Li主要通过跨越C-C键桥位而在相邻C₆环芯位间实现平行于石墨烯表面的连续扩散,Li原子在石墨烯表面的最稳定吸附位为C₆环芯位,吸附Li后的石墨烯+Li体系显示出金属性,且Li与石墨烯间同时存在离子键和共价键。

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关键词: 第一性原理石墨烯 Li吸附电子结构扩散

Abstract: Adsorption and diffusion behavior of Li on graphene surface, band structures, density of states (DOS), electron transferring and electron density differences before and after Li adsorption on graphene were calculated by using first principle method based on density functional theory (DFT). The diffusion energy barrier of Li on 4×4 graphene is 0.336 eV, and the adsorption energy of Li on center of C₆ ring position is 1.569 eV, there is 0.870 7e for charge transfer, the 2p orbital of Li and C atom are hybrid. Li on graphene migrates mainly cross C-C bridge and diffuse in the adjacent center of C₆ ring position, where the center of C₆ ring position is the most stable adsorption site. Graphene+Li have metal properties. There are ionic bonds and covalent bonds between Li and graphene.

Key words: first principle graphene adsorption of Li atom electronic structure diffusion

出版日期: 2019-11-25 发布日期: 2019-11-25

ZTFLH:

TB332

通讯作者: 317720910@qq.com

作者简介: 贾颖,女,内蒙古科技大学讲师,2015年毕业于内蒙古科技大学机械工程学院留校至今。主要研究方向为纳米材料。

引用本文:

贾颖. Li在石墨烯表面吸附与迁移的第一性原理研究[J]. 材料导报, 2019, 33(Z2): 43-47.
JIA Ying. First Principle Calculations on Adsorption and Diffusion Behavior of Li on Graphene Surface. Materials Reports, 2019, 33(Z2): 43-47.

链接本文:

http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2019/V33/IZ2/43

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