Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH3 on Rutile RuO2(110) at Ambient Pressures

    Authors

    S. I. Shah; S. Hong;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. C

    Keywords

    HETEROGENEOUS CATALYSIS; AMMONIA; SURFACE; MECHANISM; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

    Abstract

    We have carried out combined density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations for ammonia oxidation on RuO2(110) using a database of 24 reaction processes (36 processes if reverse processes are counted separately) and compared the selectivity for reaction products under ultrahigh vacuum (UHV) and ambient pressures at selected temperatures. We find that in keeping with earlier experimental and theoretical findings NO selectivity is almost 100% above 600 K in UHV. However, this selectivity disappears for reactions at ambient pressures. We relate the lack of selectivity under ambient pressures to the propensity for NO to convert to N2O and to active recombination of N-cus + N-cus owing to the abundant supply of N species in ambient pressure as a result of active. NHx decomposition by plenty of O species on the RuO2(110) surface.

    Journal Title

    Journal of Physical Chemistry C

    Volume

    118

    Issue/Number

    10

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    5226

    Last Page

    5238

    WOS Identifier

    WOS:000333005700019

    ISSN

    1932-7447

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