硝酸处理对Li在磷烯表面吸附和迁移行为影响的第一性原理研究  

The effect of nitric acid treatment on adsorption properties and diffusion behavior of Li adsorption on phosphorene: A first-principle study

作　　者：谭心[1,2] 刘尧尧 李璇[1] 张吉庆 贾茹 TAN Xin;LIU Yaoyao;LI Xuan;ZHANG Jiqing;JIA Ru(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)

机构地区：[1]内蒙古科技大学机械工程学院,包头014010 [2]东北大学机械工程与自动化学院,沈阳110004 [3]山东钢铁集团日照有限公司,山东日照276805

出　　处：《功能材料》2018年第8期8136-8142,共7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)

摘　　要：利用基于密度泛函理论的第一性原理方法计算了Li在本征磷烯表面及硝酸处理的磷烯表面的吸附性质、电学性质及迁移行为。结果表明:硝酸处理前后,Li原子在磷烯表面的最稳定吸附位均为H位;硝酸处理使Li原子在磷烯表面的吸附更加稳定。Li原子吸附在NO_3^--磷烯体系表面后,一方面,电荷由Li原子转移到附近的磷烯;另一方面,电荷由磷烯转移到附近的NO_3^-;Li原子在NO_3^--磷烯体系表面的吸附既有N型掺杂,也有P型掺杂。硝酸的处理使得整个体系的电荷转移量增大,增强了体系的离子性。硝酸处理降低了Li原子在磷烯表面的迁移激活能,Li原子在NO_3^--磷烯表面更容易迁移。The adsorption and diffusion behavior of Li adatoms at four high symmetry sites on phosphorene and NO_3^--phosphorene were systematically investigated by the first principle method based on density functional theory（DFT）.Electronic properties were calculated.Before and after nitric acid treatment,Li adatoms prefer to be adsorbed at the H site of phosphorene.Nitric acid treatment makes the adsorption of Li adatoms on the surface of phosphorene more stable.On one hand,The charge is transfers from the Li adatoms to the phosphorene nearby,on the other hand,The charge is transfers from the phosphorene to the NO_3^- nearby after the Li adatoms adsorbs on the surface of NO_3^--phosphorene system.The adsorption of Li adatoms on the surface of the phosphorene system is both N-type and P-type.The treatment of nitric acid increases the charge transfer of the entire system,therefore,the treatment of nitric acid enhances the ionicity of the system.Nitric acid treatment reduces the activation energy of Li adatoms on the surface of phosphorene and the migration of Li adatoms on the surface of NO_3^--phosphorene is more easier.

关 键 词：第一性原理 磷烯 硝酸处理 吸附 迁移 

分 类 号：O482[理学—固体物理]