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The effect of the surface coverage on N2, NO and N2O formation over Pt(111)

Abstract

The effect of surface coverage of species, θ, on the kinetic parameters of N2, NO and N2O formation in a system simulating ammonia oxidation over Pt(111) have been studied by using periodic Density Functional Theory (DFT). The energy barriers for product formation decrease as θ increases, with the effect being more significant above 0.25 ML. The heats of surface reaction decrease as θ increases, making the dissociation of the products less favourable due to a weaker interaction of the intermediates with the surface. The effect of θ on the binding energy is stronger for N* than for either O* or NO*, but is more apparent in the co-adsorption with O* and NO*. Similarly, the coverage of N* affects more strongly the activation energy of N2 and N2O desorption than does the coverage of O* on the activation energy for NO* and N2O formation.

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Publication details

The article was received on 27 Jun 2018, accepted on 10 Sep 2018 and first published on 10 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04066D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    The effect of the surface coverage on N2, NO and N2O formation over Pt(111)

    J. D. Gonzalez, K. Shojaee, B. S. Haynes and A. Montoya, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04066D

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