Deactivation of Cu2O(100) by CO Poisoning

    Authors

    S. Hong; D. Le;T. Rahman

    Comments

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    Abbreviated Journal Title

    Top. Catal.

    Keywords

    Kinetic Monte Carlo simulations; Cu2O; CO oxidation; Reaction kinetics; CO poisoning; DENSITY-FUNCTIONAL THEORY; CARBON-MONOXIDE OXIDATION; AUGMENTED-WAVE; METHOD; METAL-SURFACES; COPPER; REACTIVITY; CU2O; RUO2(110); REDUCTION; OXIDE; Chemistry, Applied; Chemistry, Physical

    Abstract

    We have performed kinetic Monte Carlo (KMC) simulations of 13 reaction processes for CO oxidation on the O-terminated Cu2O(100) surface to calculate the conversion rate of CO to CO2. We find that CO adsorption at O vacancy sites prevents dissociative adsorption of O-2 onto the Cu2O(100) surface and accordingly CO oxidation of the Cu2O(100) surface is poisoned by CO. As a result, we could obtain a 100 % conversion rate only for a brief period of time.

    Journal Title

    Topics in Catalysis

    Volume

    56

    Issue/Number

    12

    Publication Date

    1-1-2013

    Document Type

    Article

    Language

    English

    First Page

    1082

    Last Page

    1087

    WOS Identifier

    WOS:000323100900006

    ISSN

    1022-5528

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