摘要
为了研究硝酸掺杂对Li吸附在石墨烯表面的影响,采用基于密度泛函理论的第一性原理方法计算了Li在本征石墨烯表面及硝酸掺杂的石墨烯表面的吸附性质、电学性质及迁移行为。结果表明,硝酸掺杂后,Li原子在石墨烯表面的最稳定吸附由H位变为B位;硝酸处理使Li原子在石墨烯表面吸附更稳定,在H位、B位、T位吸附的吸附能分别增大了2.176,2.816,2.747eV。Li原子吸附在NO_3^--石墨烯体系表面后,存在3方面的电荷转移:Li→石墨烯,石墨烯→NO_3^-,Li→NO_3^-;Li原子在NO_3^--石墨烯体系表面的吸附既有N型掺杂,也有P型掺杂。硝酸掺杂降低了Li原子在石墨烯表面的迁移激活能,使Li原子在NO_3^--石墨烯表面更容易迁移。
In order to study the influence of nitric acid doping on the adsorption of Li on the surface of graphene, the adsorption and diffusion behavior of Li adatoms at three high symmetry sites on graphene and NO 3 --graphene were systematically investigated by the first-principle method based on density functional theory. The electronic properties of the adatoms were also calculated. The most stable adsorption of Li atoms on the surface of graphene changed from H site to B site after nitric acid doping. Nitric acid doping enhanced the stability of adsorption of Li adatoms onto the graphene surface, and the adsorption energies of H, B and T increased by 2.176, 2.816 and 2.747 eV, respectively. There were three charge transfers after the adsorption of Li adatoms onto the surface of the NO 3 - -graphene system： Li→graphene, graphene→NO 3 - and Li→NO 3 - -, respectively. The adsorption of Li adatoms onto the surface of the NO 3 - -graphene system exhibited both N-type and P-type doping. Nitric acid doping enhanced the ionicity of the system. Nitric acid treatment reduced the activation energy of Li adatoms on the surface of graphene and promoted the migration of Li adatoms on the surface of NO 3 --graphene.
作者
谭心
未雪原
刘尧尧
刘志鑫
陈路华
TAN Xin;WEI Xueyuan;LIU Yaoyao;LIU Zhixin;CHEN Luhua(School of Mechanical Engineering,Inner Mongolia University of Science ＆ Technology,Baotou 014010,China;School of Mechanical Engineering and Automation,Northeastern University,Shenyang 110004,China;SD Steel Rizhao Co.Ltd.,Rizhao 276805,China)
出处
《功能材料》
EI
CAS
CSCD
北大核心
2018年第11期11018-11022,11032,共6页
Journal of Functional Materials
基金
国家自然科学基金资助项目(61765012)
内蒙古自然科学基金资助项目(2015MS0550)
内蒙古自治区教育厅资助项目(NJZY153)
内蒙古自治区科技创新引导资助项目(2017CXYD-2)
关键词
第一性原理
石墨烯
硝酸掺杂
吸附
迁移
first principle
graphene
nitric acid treatment
adsorption
diffusion
