DFT study of reaction processes of methane combustion on PdO(1 0 0)

Dianat A, Seriani N, Ciacchi LC, Bobeth M, Cuniberti G (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Chemical Physics Elsevier

Book Volume: 443

Pages Range: 53-60

DOI: 10.1016/j.chemphys.2014.08.006

Abstract

The complex reaction mechanism of methane combustion on the PdO(1 0 0) surface is investigated within the framework of density functional theory. Driving forces and activation energies for the dissociative adsorption of methane and for the successive dehydrogenation of adsorbed hydrocarbons are calculated. Energy barriers of some of the dehydrogenation reactions are comparable to the barrier for the dissociative adsorption of methane, contrary to what is often assumed. Moreover, we find that reaction barriers for the early formation of C-O bonds are much lower than those for the complete dehydrogenation of CH4. In particular, reaction of oxygen molecules from the gas phase with suitable configurations of adsorbed H and CH3 can efficiently produce water and CH2O as oxidation products. Along this reaction path, the highest barrier is indeed given by the first dehydrogenation reaction.

Involved external institutions

Technische Universität Dresden DE Germany (DE) The Abdus Salam International Centre for Theoretical Physics ICTP IT Italy (IT) Universität Bremen DE Germany (DE)

How to cite

APA:

Dianat, A., Seriani, N., Ciacchi, L.C., Bobeth, M., & Cuniberti, G. (2014). DFT study of reaction processes of methane combustion on PdO(1 0 0). Chemical Physics, 443, 53-60. https://dx.doi.org/10.1016/j.chemphys.2014.08.006

MLA:

Dianat, Arezoo, et al. "DFT study of reaction processes of methane combustion on PdO(1 0 0)." Chemical Physics 443 (2014): 53-60.

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