摘要
利用基于密度泛函理论的第一性原理计算方法,研究单个CO和O2气体分子在多种金属原子修饰的石墨烯表面的吸附作用.结果表明,空位缺陷结构的石墨烯能够显著提高金属原子的稳定性,失去部分电荷的金属原子有助于调控气体分子的吸附特性.对比发现,单个金属Al和Mo原子掺杂的石墨烯体系对O2分子具有极高的灵敏性和选择性.通过不同气体分子的吸附能够调控石墨烯体系的电子结构和磁性.研究结果测试了不同金属原子修饰石墨烯表面的反应活性,为设计新型金属-石墨烯功能器件提供参考.
We investigate the adsorption of single CO molecule and 02 molecule on metal atom decorated graphene （MA-graphene） surfaces by means of the first-principles method based on density functional theory. The results show that vacancy defects in graphene can improve the stability of metal atom absorption, and make the metal atoms be more positively charged due to their losses of electrons, thus facilitating the adsorption of gas molecules. Com- pared with other MA-graphenes, the single A1 and Mo atom embedded graphene sheets exhibit higher sensitivity and selectivity for the 02 molecules. Furthermore, the electronic structure and magnetic property of MA-graphene systems can be regulated by the adsorbed gas molecules, Our results validate the reactivity of graphene surface absorbed by single metal atoms and provide a theoretical view for designing new metal-graphene functional devices.
出处
《深圳大学学报（理工版）》
EI
CAS
CSCD
北大核心
2015年第4期365-370,共6页
Journal of Shenzhen University(Science and Engineering)
基金
国家自然科学基金资助项目(U1404109)
河南省教育厅科学技术基金资助项目(14B140019)~~
关键词
表面与界面物理学
密度泛函理论
石墨烯
气敏性能
电子结构
磁性
功能器件
surface and interface physics
density functional theory
graphene
gas sensitivity
electronic structure
magnetic property
functional device
