Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri
{"title":"关于 B2N 单层对有害气体的吸附特性和敏感性的 DFT 研究。","authors":"Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri","doi":"10.1038/s41598-024-77659-1","DOIUrl":null,"url":null,"abstract":"<p><p>In this study, we investigate the adsorption of harmful gases - CO, NO, NO<sub>2</sub>, SO<sub>2</sub>, and O<sub>3</sub> molecules - on a B<sub>2</sub>N monolayer using periodic density functional theory. The adsorption energy values for the CO/B<sub>2</sub>N, NO/B<sub>2</sub>N, NO<sub>2</sub>/B<sub>2</sub>N, SO<sub>2</sub>/B<sub>2</sub>N, and O<sub>3</sub>/B<sub>2</sub>N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The B<sub>2</sub>N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO<sub>2</sub> gas. Consequently, the impact of SO<sub>2</sub> gases on the transmission characteristics of the B<sub>2</sub>N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B<sub>2</sub>N monolayer in efficiently detecting SO<sub>2</sub> gas. The desorption time for CO, NO, NO<sub>2</sub>, and O<sub>3</sub> molecules is quite long, thereby indicating the remarkable stability of the B<sub>2</sub>N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B<sub>2</sub>N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO<sub>2</sub>, and O<sub>3</sub>.</p>","PeriodicalId":21811,"journal":{"name":"Scientific Reports","volume":"14 1","pages":"29282"},"PeriodicalIF":3.8000,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT study of the adsorption properties and sensitivity of a B<sub>2</sub>N monolayer toward harmful gases.\",\"authors\":\"Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri\",\"doi\":\"10.1038/s41598-024-77659-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In this study, we investigate the adsorption of harmful gases - CO, NO, NO<sub>2</sub>, SO<sub>2</sub>, and O<sub>3</sub> molecules - on a B<sub>2</sub>N monolayer using periodic density functional theory. The adsorption energy values for the CO/B<sub>2</sub>N, NO/B<sub>2</sub>N, NO<sub>2</sub>/B<sub>2</sub>N, SO<sub>2</sub>/B<sub>2</sub>N, and O<sub>3</sub>/B<sub>2</sub>N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The B<sub>2</sub>N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO<sub>2</sub> gas. Consequently, the impact of SO<sub>2</sub> gases on the transmission characteristics of the B<sub>2</sub>N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B<sub>2</sub>N monolayer in efficiently detecting SO<sub>2</sub> gas. The desorption time for CO, NO, NO<sub>2</sub>, and O<sub>3</sub> molecules is quite long, thereby indicating the remarkable stability of the B<sub>2</sub>N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B<sub>2</sub>N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO<sub>2</sub>, and O<sub>3</sub>.</p>\",\"PeriodicalId\":21811,\"journal\":{\"name\":\"Scientific Reports\",\"volume\":\"14 1\",\"pages\":\"29282\"},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2024-11-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Scientific Reports\",\"FirstCategoryId\":\"103\",\"ListUrlMain\":\"https://doi.org/10.1038/s41598-024-77659-1\",\"RegionNum\":2,\"RegionCategory\":\"综合性期刊\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scientific Reports","FirstCategoryId":"103","ListUrlMain":"https://doi.org/10.1038/s41598-024-77659-1","RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases.
In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules - on a B2N monolayer using periodic density functional theory. The adsorption energy values for the CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, and O3/B2N complexes are determined to be -1.96, -1.39, -1.80, -0.70, and - 2.36 eV, respectively. The B2N monolayer has the ability to adsorb harmful gas molecules, even in humid air, and displays favorable adsorption energy and standard recovery time when exposed to SO2 gas. Consequently, the impact of SO2 gases on the transmission characteristics of the B2N monolayer has been assessed through current-voltage analysis. These findings are of great importance as they serve to demonstrate the remarkable sensing capabilities of a B2N monolayer in efficiently detecting SO2 gas. The desorption time for CO, NO, NO2, and O3 molecules is quite long, thereby indicating the remarkable stability of the B2N sheet for adsorption of these gases. The current study offer valuable insights for further research into the potential utilization of B2N monolayers in long-term monitoring and gas purification applications, specifically in relation to four toxic gases: CO, NO, NO2, and O3.
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