原子与分子物理学报2024，Vol.41Issue(4)：71-76,6.DOI:10.19855/j.1000-0364.2024.042002
掺杂石墨烯吸附特性的第一性原理研究
First-principles study on the adsorption characteristics of doped graphene
摘要
Abstract
The adsorption mechanism of CO on pristine graphene and B-,N-,Al-,P-doped finite size graphene sheets were investigated using first principle method.The results show that the sensing performance of graphene as a CO sensor strongly depends on the dopants.And the lower adsorption energies for CO molecule ad-sorption on the pristine,B-and N-doped graphene sheets indicate physisorption mechanism.The adsorption energies of the Al-and P-doped graphene were found to be significantly increased,about one order of magni-tude higher than those of pristine,B-and N-doped graphene,and Al and P atoms protrude out of the gra-phene sheet and make locally buckled.The Al-doped graphene enhances the interaction between graphene and CO molecule,improves the gas sensitivity speed and adsorption capacity of graphene and can be the optimal can-didate for CO sensing.关键词
石墨烯/第一性原理/吸附特性/掺杂/电荷转移Key words
Graphene/First-principles/Adsorption characteristics/Doping/Charge transfer分类
信息技术与安全科学引用本文复制引用
王金华,马婧,李泽朋..掺杂石墨烯吸附特性的第一性原理研究[J].原子与分子物理学报,2024,41(4):71-76,6.基金项目
天津市教委科研计划重点项目(2019ZD19) （2019ZD19）
天津职业技术师范大学科研项目(41401/XJKC031412) （41401/XJKC031412）
