{"title":"Cu-BEA沸石对NO和N2O的吸附","authors":"Yuli Wang, Zhigang Lei, Runduo Zhang, Biaohua Chen","doi":"10.1016/j.theochem.2010.07.004","DOIUrl":null,"url":null,"abstract":"<div><p>Density function theory (DFT) has been applied to investigate the interactions between NO and N<sub>2</sub>O with Cu<sup>+</sup> species in a beta zeolite (BEA) at sites T1 and T9. The geometries for Cu-BEA represented as 10T cluster, and complexes of NO and N<sub>2</sub>O adsorptions on them in <em>η</em><sup>1</sup>-O and <em>η</em><sup>1</sup>-N modes have been completely optimized. The calculated results showed that NOx could be adsorbed on Cu<sup>+</sup> species in two modes, and N–O bond distances of NOx increase after adsorption. The adsorption energies of NO and N<sub>2</sub>O molecules in <em>η</em><sup>1</sup>-N mode on Cu-BEA are larger than in <em>η</em><sup>1</sup>-O mode, and the interactions between N<sub>2</sub>O or NO and Cu-BEA at site T9 are stronger than at T1 site.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"957 1","pages":"Pages 41-46"},"PeriodicalIF":0.0000,"publicationDate":"2010-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.004","citationCount":"10","resultStr":"{\"title\":\"Adsorption of NO and N2O on Cu-BEA zeolite\",\"authors\":\"Yuli Wang, Zhigang Lei, Runduo Zhang, Biaohua Chen\",\"doi\":\"10.1016/j.theochem.2010.07.004\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Density function theory (DFT) has been applied to investigate the interactions between NO and N<sub>2</sub>O with Cu<sup>+</sup> species in a beta zeolite (BEA) at sites T1 and T9. The geometries for Cu-BEA represented as 10T cluster, and complexes of NO and N<sub>2</sub>O adsorptions on them in <em>η</em><sup>1</sup>-O and <em>η</em><sup>1</sup>-N modes have been completely optimized. The calculated results showed that NOx could be adsorbed on Cu<sup>+</sup> species in two modes, and N–O bond distances of NOx increase after adsorption. The adsorption energies of NO and N<sub>2</sub>O molecules in <em>η</em><sup>1</sup>-N mode on Cu-BEA are larger than in <em>η</em><sup>1</sup>-O mode, and the interactions between N<sub>2</sub>O or NO and Cu-BEA at site T9 are stronger than at T1 site.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"957 1\",\"pages\":\"Pages 41-46\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-10-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.004\",\"citationCount\":\"10\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010004434\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010004434","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Density function theory (DFT) has been applied to investigate the interactions between NO and N2O with Cu+ species in a beta zeolite (BEA) at sites T1 and T9. The geometries for Cu-BEA represented as 10T cluster, and complexes of NO and N2O adsorptions on them in η1-O and η1-N modes have been completely optimized. The calculated results showed that NOx could be adsorbed on Cu+ species in two modes, and N–O bond distances of NOx increase after adsorption. The adsorption energies of NO and N2O molecules in η1-N mode on Cu-BEA are larger than in η1-O mode, and the interactions between N2O or NO and Cu-BEA at site T9 are stronger than at T1 site.
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