• 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 LibguideTheses and Dissertations LibguideSubmit an Item

    Statistics

    Display statistics

    CO oxidation catalyzed by Pt-embedded graphene: A first-principles investigation

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Type
    Article
    Authors
    Liu, Xin
    Sui, Yanhui
    Duan, Ting
    Meng, Changong
    Han, Yu cc
    KAUST Department
    Advanced Membranes and Porous Materials Research Center
    Chemical Science Program
    Nanostructured Functional Materials (NFM) laboratory
    Physical Science and Engineering (PSE) Division
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563245
    
    Metadata
    Show full item record
    Abstract
    We addressed the potential catalytic role of Pt-embedded graphene in CO oxidation by first-principles-based calculations. We showed that the combination of highly reactive Pt atoms and defects over graphene makes the Pt-embedded graphene a superior mono-dispersed atomic catalyst for CO oxidation. The binding energy of a single Pt atom onto monovacancy defects is up to -7.10 eV, which not only ensures the high stability of the embedded Pt atom, but also vigorously excludes the possibility of diffusion and aggregation of embedded Pt atoms. This strong interfacial interaction also tunes the energy level of Pt-d states for the activation of O2, and promotes the formation and dissociation of the peroxide-like intermediate. The catalytic cycle of CO oxidation is initiated through the Langmuir-Hinshelwood mechanism, with the formation of a peroxide-like intermediate by the coadsorbed CO and O2, by the dissociation of which the CO2 molecule and an adsorbed O atom are formed. Then, another gaseous CO will react with the remnant O atom and make the embedded Pt atom available for the subsequent reaction. The calculated energy barriers for the formation and dissociation of the peroxide-like intermediate are as low as 0.33 and 0.15 eV, respectively, while that for the regeneration of the embedded Pt atom is 0.46 eV, indicating the potential high catalytic performance of Pt-embedded graphene for low temperature CO oxidation.
    Citation
    Liu, X., Sui, Y., Duan, T., Meng, C., & Han, Y. (2014). CO oxidation catalyzed by Pt-embedded graphene: a first-principles investigation. Phys. Chem. Chem. Phys., 16(43), 23584–23593. doi:10.1039/c4cp02106a
    Sponsors
    This work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT14LK09 and DUT12LK14), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Co-operation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y.H. would also thank Dalian University of Technology for the Seasky Professorship.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Phys. Chem. Chem. Phys.
    DOI
    10.1039/c4cp02106a
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4cp02106a
    Scopus Count
    Collections
    Articles; Advanced Membranes and Porous Materials Research Center; Physical Science and Engineering (PSE) Division; Chemical Science Program

    entitlement

     
    DSpace software copyright © 2002-2022  DuraSpace
    Quick Guide | Contact Us | KAUST University Library
    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.