The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene
Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N<sub>3</sub> co–doped graphene (Co/N<sub>3</sub>–gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensivel...
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| Format: | Article |
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MDPI AG
2021-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/24/7700 |
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| author | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chenxu Zhao Haishun Wu |
| author_facet | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chenxu Zhao Haishun Wu |
| author_sort | Tingyue Xie |
| collection | DOAJ |
| description | Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N<sub>3</sub> co–doped graphene (Co/N<sub>3</sub>–gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N<sub>3</sub>–gra and gas molecules. The binding energy of Co is −5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C<sub>2</sub>H<sub>4</sub>, CO, NO<sub>2</sub>, and SO<sub>2</sub> on Co/N–gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N–gra. The CO adsorbed Co/N<sub>3</sub>–gra complex exhibits a semiconductor property and the NO<sub>2</sub>/SO<sub>2</sub> adsorption can regulate the magnetic properties of Co/N<sub>3</sub>–gra. Moreover, the Co/N<sub>3</sub>–gra system can be applied as a gas sensor of CO and SO<sub>2</sub> with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices. |
| first_indexed | 2024-03-10T03:27:57Z |
| format | Article |
| id | doaj.art-0960a53c11124f44a6a6c06466c49ec3 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:27:57Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-0960a53c11124f44a6a6c06466c49ec32023-11-23T09:48:00ZengMDPI AGMolecules1420-30492021-12-012624770010.3390/molecules26247700The Adsorption Behavior of Gas Molecules on Co/N Co–Doped GrapheneTingyue Xie0Ping Wang1Cuifeng Tian2Guozheng Zhao3Jianfeng Jia4Chenxu Zhao5Haishun Wu6Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material 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 & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, ChinaKey Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material 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, ChinaKey Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Taiyuan 030006, ChinaHerein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N<sub>3</sub> co–doped graphene (Co/N<sub>3</sub>–gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N<sub>3</sub>–gra and gas molecules. The binding energy of Co is −5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C<sub>2</sub>H<sub>4</sub>, CO, NO<sub>2</sub>, and SO<sub>2</sub> on Co/N–gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N–gra. The CO adsorbed Co/N<sub>3</sub>–gra complex exhibits a semiconductor property and the NO<sub>2</sub>/SO<sub>2</sub> adsorption can regulate the magnetic properties of Co/N<sub>3</sub>–gra. Moreover, the Co/N<sub>3</sub>–gra system can be applied as a gas sensor of CO and SO<sub>2</sub> with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices.https://www.mdpi.com/1420-3049/26/24/7700density functional theory (DFT)electronic propertiesgas adsorption |
| spellingShingle | Tingyue Xie Ping Wang Cuifeng Tian Guozheng Zhao Jianfeng Jia Chenxu Zhao Haishun Wu The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene Molecules density functional theory (DFT) electronic properties gas adsorption |
| title | The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene |
| title_full | The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene |
| title_fullStr | The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene |
| title_full_unstemmed | The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene |
| title_short | The Adsorption Behavior of Gas Molecules on Co/N Co–Doped Graphene |
| title_sort | adsorption behavior of gas molecules on co n co doped graphene |
| topic | density functional theory (DFT) electronic properties gas adsorption |
| url | https://www.mdpi.com/1420-3049/26/24/7700 |
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