Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study
Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH<sub>2</sub>O, H<sub>2</sub>S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorpti...
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MDPI AG
2022-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/7/2315 |
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| author | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chaozheng He Chenxu Zhao Haishun Wu |
| author_facet | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chaozheng He Chenxu Zhao Haishun Wu |
| author_sort | Tingyue Xie |
| collection | DOAJ |
| description | Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH<sub>2</sub>O, H<sub>2</sub>S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports. The adsorption energies have a good correlation with the integrated projected crystal overlap Hamilton population (-IpCOHP) and Fermi softness. The rising height of the Mn atom and Fermi softness could well describe the adsorption activity of the Mn-modified graphene catalyst. Moreover, the projected crystal overlap Hamilton population (-pCOHP) curves were studied and they can be used as the descriptors of the magnetic field. These results can provide guidance for the development and design of graphene-based single-atom catalysts, especially for the support effect. |
| first_indexed | 2024-03-09T11:36:09Z |
| format | Article |
| id | doaj.art-afc0974f273244dcbe07f08293b79bf1 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T11:36:09Z |
| publishDate | 2022-04-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-afc0974f273244dcbe07f08293b79bf12023-11-30T23:42:33ZengMDPI AGMolecules1420-30492022-04-01277231510.3390/molecules27072315Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle StudyTingyue Xie0Ping Wang1Cuifeng Tian2Guozheng Zhao3Jianfeng Jia4Chaozheng He5Chenxu Zhao6Haishun Wu7Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, School of Chemistry and Materials Science, Shanxi Normal University, Taiyuan 030006, ChinaSchool of Physical and Electronics Science, Shanxi Datong University, Datong 037009, ChinaSchool of Physical and Electronics Science, Shanxi Datong University, Datong 037009, ChinaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, School of Chemistry and Materials Science, Shanxi Normal University, Taiyuan 030006, ChinaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, School of Chemistry and Materials Science, Shanxi Normal University, Taiyuan 030006, ChinaInstitute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi’an Technological University, Xi’an 710021, ChinaInstitute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi’an Technological University, Xi’an 710021, ChinaKey Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education, School of Chemistry and Materials Science, Shanxi Normal University, Taiyuan 030006, ChinaHerein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH<sub>2</sub>O, H<sub>2</sub>S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports. The adsorption energies have a good correlation with the integrated projected crystal overlap Hamilton population (-IpCOHP) and Fermi softness. The rising height of the Mn atom and Fermi softness could well describe the adsorption activity of the Mn-modified graphene catalyst. Moreover, the projected crystal overlap Hamilton population (-pCOHP) curves were studied and they can be used as the descriptors of the magnetic field. These results can provide guidance for the development and design of graphene-based single-atom catalysts, especially for the support effect.https://www.mdpi.com/1420-3049/27/7/2315density functional theory (DFT)electronic structurecharge transfer-pCOHPFermi softness |
| spellingShingle | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chaozheng He Chenxu Zhao Haishun Wu Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study Molecules density functional theory (DFT) electronic structure charge transfer -pCOHP Fermi softness |
| title | Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study |
| title_full | Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study |
| title_fullStr | Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study |
| title_full_unstemmed | Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study |
| title_short | Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study |
| title_sort | adsorption characteristics of gas molecules adsorbed on graphene doped with mn a first principle study |
| topic | density functional theory (DFT) electronic structure charge transfer -pCOHP Fermi softness |
| url | https://www.mdpi.com/1420-3049/27/7/2315 |
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