功能材料
功能材料
공능재료
Journal of Functional Materials
2015年
16期
16100-16105
,共6页
刘学杰%李沛艾%贾颖%任元%贾桂霄
劉學傑%李沛艾%賈穎%任元%賈桂霄
류학걸%리패애%가영%임원%가계소
锂离子电池%掺杂石墨烯%第一性原理%吸附能%扩散
鋰離子電池%摻雜石墨烯%第一性原理%吸附能%擴散
리리자전지%참잡석묵희%제일성원리%흡부능%확산
lithium-ion batteries%doped graphene%first-principle%adsorption energy%diffusion
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、C3 N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L i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N EB方法计算了L i在本征石墨烯、BC3、C3 N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L i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。
基于密度汎函理論的第一性原理方法,研究瞭Li在本徵石墨烯及BC3、C3 N錶麵的吸附和遷移行為。與本徵石墨烯相比,硼摻雜濃度為25%(原子分數)時提高瞭L i的吸附能,而氮摻雜濃度為25%(原子分數)時減弱瞭Li的吸附能,這歸因于摻雜物種具有不同的電子結構。通過N EB方法計算瞭L i在本徵石墨烯、BC3、C3 N錶麵的遷移,結果錶明,相比于本徵石墨烯,硼摻雜濃度為25%(原子分數)的石墨烯減弱瞭L i的擴散,而氮摻雜濃度為25%(原子分數)的石墨烯促進瞭Li的擴散。
기우밀도범함이론적제일성원리방법,연구료Li재본정석묵희급BC3、C3 N표면적흡부화천이행위。여본정석묵희상비,붕참잡농도위25%(원자분수)시제고료L i적흡부능,이담참잡농도위25%(원자분수)시감약료Li적흡부능,저귀인우참잡물충구유불동적전자결구。통과N EB방법계산료L i재본정석묵희、BC3、C3 N표면적천이,결과표명,상비우본정석묵희,붕참잡농도위25%(원자분수)적석묵희감약료L i적확산,이담참잡농도위25%(원자분수)적석묵희촉진료Li적확산。
The adsorption and diffusion behavior of Li particle on pristine graphene ,BC3 and C3 N surface had been calculated through the first principle method .Compared with pristine graphene ,boron‐doping concentra‐tion for 25% (atom fraction) significantly enhances the adsorbing energy of Li ,w hereas the adsorbing energy of Li was slightly weakened when nitrogen‐doping concentration for 25% (atom fraction) ,which should be attrib‐uted 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 gra‐phene ,boron‐doping concentration for 25% (atom fraction) weakened the diffusion of Li ,nitrogen‐doping con‐centration for 25% (atom fraction) promote the diffusion of Li .