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dc.contributor.authorMatulis, Vitaly E.
dc.contributor.authorRagoyja, Ekaterina G.
dc.contributor.authorIvashkevich, Oleg A.
dc.contributor.authorLyakhov, Dmitry
dc.contributor.authorMichels, Dominik L.
dc.date.accessioned2020-12-29T07:24:43Z
dc.date.available2020-12-29T07:24:43Z
dc.date.issued2020-12-23
dc.date.submitted2020-09-15
dc.identifier.citationMatulis, V. E., Ragoyja, E. G., Ivashkevich, O. A., Lyakhov, D. A., & Michels, D. (2020). DFT Study of NO Reduction Process on Ag/γ-Al2O3 Catalyst: Some Aspects of Mechanism and Catalyst Structure. The Journal of Physical Chemistry C. doi:10.1021/acs.jpcc.0c08417
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.doi10.1021/acs.jpcc.0c08417
dc.identifier.urihttp://hdl.handle.net/10754/666745
dc.description.abstractCatalysts based on Ag/γ-Al2O3 are perspective systems for practical implementation of catalytic NO reduction. Nevertheless, the mechanism and regularities of this process have still not been fully investigated. Herein, we present the results of quantum-chemical research of the Ag/γ-Al2O3 catalyst surface and some aspects of the NO reduction mechanism on it. Proposed calculation methods using DFT and cluster models of the catalyst surface are compared and verified. The possibility of existence of small adsorbed neutral and cationic silver clusters on the surface of the catalyst is shown. It is demonstrated that NO adsorption on these clusters is energetically favorable, in the form of both monomers and dimers. The scheme of NO selective catalytic reduction (SCR) that explains increasing of N2O side-product amount on catalysts with silver fraction more than 2 wt % is proposed. The feasibility of this scheme is justified with calculated data. Some recommendations that allow decreasing amounts of N2O are developed.
dc.description.sponsorshipAll Gaussian16 computations were performed on KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c08417
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.0c08417.
dc.titleDFT Study of NO Reduction Process on Ag/γ-Al2O3 Catalyst: Some Aspects of Mechanism and Catalyst Structure
dc.typeArticle
dc.contributor.departmentVisual Computing Center (VCC)
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
dc.contributor.departmentComputer Science Program
dc.identifier.journalThe Journal of Physical Chemistry C
dc.rights.embargodate2021-12-23
dc.eprint.versionPost-print
dc.contributor.institutionBelarusian State University, 4, Nezavisimosti Avenue, 220030 Minsk, Republic of Belarus
dc.contributor.institutionResearch Institute for Physical Chemical Problems of the Belarusian State University, 14, Leningradskaya Str., 220006 Minsk, Republic of Belarus
kaust.personLyakhov, Dmitry
kaust.personMichels, Dominik L.
dc.date.accepted2020-12-09
refterms.dateFOA2020-12-29T07:36:42Z
kaust.acknowledged.supportUnitIbex


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