{"title":"气体分子在 Mn/N- 和 Mn 掺杂石墨烯上的吸附行为。","authors":"Tingyue Xie, Cuifeng Tian, Ping Wang, Guozheng Zhao","doi":"10.3390/nano14161353","DOIUrl":null,"url":null,"abstract":"<p><p>By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN<sub>3</sub>-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH<sub>2</sub>O, CO, N<sub>2</sub>O, SO<sub>2</sub>, and NH<sub>3</sub>), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N<sub>2</sub>O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N<sub>2</sub>O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.</p>","PeriodicalId":18966,"journal":{"name":"Nanomaterials","volume":null,"pages":null},"PeriodicalIF":4.4000,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11357153/pdf/","citationCount":"0","resultStr":"{\"title\":\"The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene.\",\"authors\":\"Tingyue Xie, Cuifeng Tian, Ping Wang, Guozheng Zhao\",\"doi\":\"10.3390/nano14161353\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN<sub>3</sub>-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH<sub>2</sub>O, CO, N<sub>2</sub>O, SO<sub>2</sub>, and NH<sub>3</sub>), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N<sub>2</sub>O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N<sub>2</sub>O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.</p>\",\"PeriodicalId\":18966,\"journal\":{\"name\":\"Nanomaterials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.4000,\"publicationDate\":\"2024-08-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11357153/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nanomaterials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.3390/nano14161353\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nanomaterials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.3390/nano14161353","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene.
By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN3-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH2O, CO, N2O, SO2, and NH3), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N2O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N2O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.
期刊介绍：
Nanomaterials (ISSN 2076-4991) is an international and interdisciplinary scholarly open access journal. It publishes reviews, regular research papers, communications, and short notes that are relevant to any field of study that involves nanomaterials, with respect to their science and application. Thus, theoretical and experimental articles will be accepted, along with articles that deal with the synthesis and use of nanomaterials. Articles that synthesize information from multiple fields, and which place discoveries within a broader context, will be preferred. There is no restriction on the length of the papers. Our aim is to encourage scientists to publish their experimental and theoretical research in as much detail as possible. Full experimental or methodical details, or both, must be provided for research articles. Computed data or files regarding the full details of the experimental procedure, if unable to be published in a normal way, can be deposited as supplementary material. Nanomaterials is dedicated to a high scientific standard. All manuscripts undergo a rigorous reviewing process and decisions are based on the recommendations of independent reviewers.
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