石墨烯
吸附
密度泛函理论
空位缺陷
材料科学
氧化物
分子
化学物理
兴奋剂
Atom(片上系统)
纳米技术
计算化学
物理化学
化学
结晶学
光电子学
有机化学
嵌入式系统
计算机科学
冶金
作者
Xin Gao,Qu Zhou,Jingxuan Wang,Lingna Xu,Wen Zeng
出处
期刊:Nanomaterials
[MDPI AG]
日期:2020-02-10
卷期号:10 (2): 299-299
被引量:77
摘要
In this study, the adsorption performances of graphene before and after modification to H2S and CH4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni-G), vacancy defect graphene (DG), and graphene oxide (G-OH) for H2S and CH4. The weak adsorption and charge transfer of IG achieved different degrees of promotion by doping the Ni atom, setting a single vacancy defect, and adding oxygen-containing functional groups. It can be found that a single vacancy defect significantly enhances the strength of interaction between graphene and adsorbed molecules. DG peculiarly shows excellent adsorption performance for H2S, which is of great significance for the study of a promising sensor for H2S gas.
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