Selective oxidation of ammonia on RuO2(110) A combined DFT and KMC study

    Authors

    S. Hong; A. Karim; T. S. Rahman; K. Jacobi;G. Ertl

    Comments

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    Abbreviated Journal Title

    J. Catal.

    Keywords

    Ruthenium; Oxide; Ammonia; Oxidation; Kinetic Monte Carlo; Density; functional theory; Catalysis; Selectivity; ROOM-TEMPERATURE; CO OXIDATION; SURFACE; MECHANISM; PRESSURE; KINETICS; POINTS; Chemistry, Physical; Engineering, Chemical

    Abstract

    We have used a combination of density functional theory (OFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(1 1 0) Our KMC simulations of 18 reactions among NHx(x-0-3) and OHx(x-0-2) species on RuO2(1 1 0) show 93% selectivity for NO in close agreement with experiment (similar to 95%) The chief factor in the high selectivity for NO on the RuO2(1 1 0) surface is the significantly reduced N diffusion (via N blocking) caused by various intermediates present on the RuO2(1 1 0) surface which severely inhibits the recombination rate of N + N - > N-2 but interfere far less with that of N + O - > NO owing to the nearby availability of O from dissociation of O-2 (C) 2010 Elsevier Inc All rights reserved

    Journal Title

    Journal of Catalysis

    Volume

    276

    Issue/Number

    2

    Publication Date

    1-1-2010

    Document Type

    Article

    Language

    English

    First Page

    371

    Last Page

    381

    WOS Identifier

    WOS:000285322800017

    ISSN

    0021-9517

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