{"title":"Cover Feature: Kinetic Monte Carlo Simulations of Low-Temperature NH3-SCR over Cu-Exchanged Chabazite (ChemPhysChem 18/2024)","authors":"Yingxin Feng, Henrik Grönbeck","doi":"10.1002/cphc.202481802","DOIUrl":null,"url":null,"abstract":"<p><b>Cu-exchanged chabazite</b> (Cu-CHA) is a widely used zeolite material for ammonia-assisted selective catalytic reduction of nitrogen oxides (NH<sub>3</sub>-SCR). At low temperatures, the Cu<sup>+</sup> ions are solvated by NH<sub>3</sub> forming mobile [Cu(NH<sub>3</sub>)<sub>2</sub>]<sup>+</sup> complexes. The reaction requires two [Cu(NH<sub>3</sub>)<sub>2</sub>]<sup>+</sup> complexes in one CHA cage to proceed. This work describes a first-principles-based kinetic Monte Carlo approach to explore how detailed materials properties affect the reaction kinetics of NH<sub>3</sub>-SCR over Cu-CHA. More information can be found in the Research Article by Y. Feng and H. Grönbeck (DOI: 10.1002/cphc.202400558).\n <figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure>\n </p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202481802","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/cphc.202481802","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Cu-exchanged chabazite (Cu-CHA) is a widely used zeolite material for ammonia-assisted selective catalytic reduction of nitrogen oxides (NH3-SCR). At low temperatures, the Cu+ ions are solvated by NH3 forming mobile [Cu(NH3)2]+ complexes. The reaction requires two [Cu(NH3)2]+ complexes in one CHA cage to proceed. This work describes a first-principles-based kinetic Monte Carlo approach to explore how detailed materials properties affect the reaction kinetics of NH3-SCR over Cu-CHA. More information can be found in the Research Article by Y. Feng and H. Grönbeck (DOI: 10.1002/cphc.202400558).
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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