Li在石墨烯、BC_3及C_3N表面吸附与迁移的第一性原理研究  

First principle calculations on adsorption and diffusion behavior of Li on graphene,BC_3,C_3N surface

作　　者：刘学杰[1] 李沛艾 贾颖[1] 任元[1] 贾桂霄[2] 

机构地区：[1]内蒙古科技大学机械工程学院,内蒙古包头014010 [2]内蒙古科技大学材料与冶金学院,内蒙古包头014010

出　　处：《功能材料》2015年第16期16100-16105,共6页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(50845065);内蒙古自然科学基金资助项目(2014MS0516)

摘　　要：基于密度泛函理论的第一性原理方法,研究了Li在本征石墨烯及BC3、C3N表面的吸附和迁移行为。与本征石墨烯相比,硼掺杂浓度为25%(原子分数)时提高了Li的吸附能,而氮掺杂浓度为25%(原子分数)时减弱了Li的吸附能,这归因于掺杂物种具有不同的电子结构。通过NEB方法计算了Li在本征石墨烯、BC3、C3N表面的迁移,结果表明,相比于本征石墨烯,硼掺杂浓度为25%(原子分数)的石墨烯减弱了Li的扩散,而氮掺杂浓度为25%(原子分数)的石墨烯促进了Li的扩散。The adsorption and diffusion behavior of Li particle on pristine graphene,BC3 and C3N surface had been calculated through the first principle method.Compared with pristine graphene,boron-doping concentration for 25%（atom fraction）significantly enhances the adsorbing energy of Li,whereas the adsorbing energy of Li was slightly weakened when nitrogen-doping concentration for 25%（atom fraction）,which should be attributed to the different electronic structures that doping has.The diffusion of Li on graphene,BC3,C3 N surface was also computed through nudged elastic band method,and the results revealed that compared to pristine graphene,boron-doping concentration for 25%（atom fraction）weakened the diffusion of Li,nitrogen-doping concentration for 25%（atom fraction）promote the diffusion of Li.

关 键 词：锂离子电池 掺杂石墨烯 第一性原理 吸附能 扩散 

分 类 号：TB332[一般工业技术—材料科学与工程]