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-  2017 

甲醛在本征和锰掺杂石墨烯表面的吸附:第一性原理研究 Adsorption of Formaldehyde Molecule on the Surface of Pristine and Mn-doped Graphene:First-Principles Study

Keywords: 石墨烯,甲醛,吸附能,第一性原理,掺杂

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Abstract:

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

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