{"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}
引用次数: 10
Abstract
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
