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Methane Adsorption Properties of Mn-Modified Graphene: A First-Principles Study
Zhao, Yingjie1; Chen, Yuhong1,2; Song, Mingxia1; Liu, Xiaocong1; Xu, Wenhui1; Zhang, Meiling1; Zhang, Cairong1,2
2020-04-28
Source PublicationADVANCED THEORY AND SIMULATIONS
Volume3Issue:6Pages:2000035
Abstract

Graphene (GR), as a 2D carbon nanomaterial with high specific surface area, is one of the primary candidates for energy-storage applications. In this work, the adsorption properties of graphene and Mn-modified graphene (Mn-GR) systems for CH4 molecules are investigated, based on first-principles density functional theory. It is found that intrinsic graphene adsorbs CH4 molecules weakly. The single side can adsorb up to 4 CH4 molecules, and the average adsorption energy is -0.220 eV per CH4. Mn atom modification can significantly improve the adsorption performance of GR system on CH4. The structure with the largest methane storage capacity is that the GR modified by two Mn atoms that are located in the spacer holes on the opposite sides. The system can adsorb 10 CH4 molecules on both sides, the CH4 adsorption amount can reach 32.93 wt%, and the average adsorption energy is -0.402 eV per CH4. The interaction between the Mn atom and graphene is mainly between the d orbital of the Mn atom and the p orbital of the C atom. After the CH4 molecule is adsorbed, charge transfer occurs between Mn atoms and CH4, which results in a Coulomb attraction and enhances the adsorption performance of CH4 molecules.

Keywordadsorption CH4 graphenes Mn-modified materials
DOI10.1002/adts.202000035
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:000529489500001
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64140
Collection理学院
Corresponding AuthorChen, Yuhong
Affiliation1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China
2.Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
First Author AffilicationColl Sci
Corresponding Author AffilicationColl Sci
First Signature AffilicationColl Sci
Recommended Citation
GB/T 7714
Zhao, Yingjie,Chen, Yuhong,Song, Mingxia,et al. Methane Adsorption Properties of Mn-Modified Graphene: A First-Principles Study[J]. ADVANCED THEORY AND SIMULATIONS,2020,3(6):2000035.
APA Zhao, Yingjie.,Chen, Yuhong.,Song, Mingxia.,Liu, Xiaocong.,Xu, Wenhui.,...&Zhang, Cairong.(2020).Methane Adsorption Properties of Mn-Modified Graphene: A First-Principles Study.ADVANCED THEORY AND SIMULATIONS,3(6),2000035.
MLA Zhao, Yingjie,et al."Methane Adsorption Properties of Mn-Modified Graphene: A First-Principles Study".ADVANCED THEORY AND SIMULATIONS 3.6(2020):2000035.
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