Title

Combined Density Functional Theory And Kinetic Monte Carlo Study Of Selective Oxidation Of Nh3 On Rutile Ruo2(110) At Ambient Pressures

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 Ncus + Ncus owing to the abundant supply of N species in ambient pressure as a result of active NH x decomposition by plenty of O species on the RuO2(110) surface. © 2014 American Chemical Society.

Publication Date

3-13-2014

Publication Title

Journal of Physical Chemistry C

Volume

118

Issue

10

Number of Pages

5226-5238

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp407865e

Socpus ID

84896337243 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84896337243

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