Multiscale modelling of spillover processes in heterogeneous catalytic systems

I. S. Fragkopoulos, I. Bonis, C. Theodoropoulos

    Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

    Abstract

    In this work, a multi-scale model of an electrochemically promoted catalytic system is formulated. The model accounts for the controlled migration of backspillover species [O δ- - δ+] from the support to the catalytic surface, when potential is applied between the catalyst and a counter electrode in a solid electrolyte cell. This metal-support interaction leads to a significant alteration of the catalytic activity. To the best of our knowledge, a systematic multi-scale model, which simulates the chemical and electrochemical processes taking place in electrochemically promoted catalytic systems, has not been developed yet. The proposed multi-scale model couples a macroscopic model based on commercial CFD software and an in-house developed efficient implementation of the kinetic Monte Carlo method (kMC) for the simulation of CO oxidation over a deposited on Yttria-Stabilized Zirconia (YSZ) Pt electrode. © 2012 Elsevier B.V.
    Original languageEnglish
    Title of host publicationComputer Aided Chemical Engineering|Comput. Aided Chem. Eng.
    PublisherElsevier BV
    Pages1013-1017
    Number of pages4
    Volume30
    DOIs
    Publication statusPublished - 2012
    Event22nd European Symposium on Computer Aided Process Engineering - University College London, Gower Street, London, UK, WC1E 6BT
    Duration: 17 Jun 201220 Jun 2012

    Conference

    Conference22nd European Symposium on Computer Aided Process Engineering
    CityUniversity College London, Gower Street, London, UK, WC1E 6BT
    Period17/06/1220/06/12

    Keywords

    • CFD-kMC coupling
    • CO oxidation on Pt/YSZ
    • Electrochemical Promotion of Catalysis
    • Metal-support interaction
    • Multiscale modelling of electrocatalysis

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