• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguidePlumX LibguideSubmit an Item

    Statistics

    Display statistics

    DFT Study of NO Reduction Process on Ag/γ-Al2O3 Catalyst: Some Aspects of Mechanism and Catalyst Structure

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    DFT_DFT study of.pdf
    Size:
    1.088Mb
    Format:
    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2021-12-23
    Download
    Type
    Article
    Authors
    Matulis, Vitaly E. cc
    Ragoyja, Ekaterina G. cc
    Ivashkevich, Oleg A.
    Lyakhov, Dmitry cc
    Michels, Dominik L.
    KAUST Department
    Visual Computing Center (VCC)
    Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
    Computer Science Program
    Date
    2020-12-23
    Embargo End Date
    2021-12-23
    Submitted Date
    2020-09-15
    Permanent link to this record
    http://hdl.handle.net/10754/666745
    
    Metadata
    Show full item record
    Abstract
    Catalysts 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.
    Citation
    Matulis, 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
    Sponsors
    All 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.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.0c08417
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpcc.0c08417
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.0c08417
    Scopus Count
    Collections
    Articles; Computer Science Program; Visual Computing Center (VCC); Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

    entitlement

     
    DSpace software copyright © 2002-2021  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.