摘要
为了探索石墨烯在甲醛气体传感器方面的应用,本文采用基于密度泛函理论的第一性原理方法,从理论上研究了甲醛在本征和锰掺杂的石墨烯表面的吸附机理.结果表明:锰的掺杂可以显著地增加石墨烯对甲醛气体的吸附能和电荷转移量,即锰的掺杂有效地提高了石墨烯对甲醛气体的灵敏性.增强吸附甲醛的原因可能是锰原子与甲醛中碳、氧原子之间的轨道杂化.结果表明锰掺杂的石墨烯有望发展为新型的甲醛气体传感器.
To explore the application of graphene on sensitivity sensor for formaldehyde（HCHO）,the adsorption mechanisms of HCHO on the pristine and Mn-doped graphene（MnG）were theoretically studied using first-principles method based on density functional theory（DFT）.The doping of Mn atom greatly increased the adsorption energy and the mount of transferred charge of HCHO molecule,which showed the sensitivity of graphene to HCHO molecule had been effectively increased.In addition,the reason for the increase in the HCHO adsorption may be the orbital hybridization between the Mn atom and the C,O atom in HCHO molecule.The above results indicate that the Mn-doped graphene can be used as a new chemical sensor for HCHO gas in the future.
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2017年第6期488-492,共5页
Journal of Wuhan University:Natural Science Edition
基金
国家自然科学基金面上项目(11275142
11575129)资助
关键词
石墨烯
甲醛
吸附能
第一性原理
掺杂
graphene
formaldehyde
adsorption energy
first principles
doping
