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Open AccessArticle

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

by Xin Gao 1, Qu Zhou 1,2,*, Jingxuan Wang 1, Lingna Xu 1 and Wen Zeng 3,*
1
College of Engineering and Technology, Southwest University, Chongqing 400715, China
2
Electrical and Computer Engineering Department, Wayne State University, Detroit, MI 48202, USA
3
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
*
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(2), 299; https://doi.org/10.3390/nano10020299
Received: 24 December 2019 / Revised: 1 February 2020 / Accepted: 1 February 2020 / Published: 10 February 2020
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.
Keywords: H2S; CH4; adsorption; graphene; first principles H2S; CH4; adsorption; graphene; first principles
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MDPI and ACS Style

Gao, X.; Zhou, Q.; Wang, J.; Xu, L.; Zeng, W. Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study. Nanomaterials 2020, 10, 299.

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