Methane oxidation over Pd and Pt studied by DFT and kinetic modeling
Journal article, 2013

Methane dissociation and subsequent formation of water and carbon-dioxide over Pd and Pt are investigated with density functional theory calculations and microkinetic modeling. Adsorption energies for reaction intermediates and activation barriers for CH4 dissociation and water formation are calculated for the (111), (100), (211) and (321) facets. The dissociative adsorption of methane is found to be the rate determining step on all considered facets. The results show that Pt has higher catalytic activity than Pd and that the (100) surface is the most active facet at moderate temperatures for both Pd and Pt. At low temperatures, the reaction is limited, in particular on Pd(100), by poisoning of OH-groups.

OFF

Pt

Methane oxidation

Pd

Micro-kinetic modeling

Author

Adriana Trinchero

Chalmers, Applied Physics, Chemical Physics

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Surface Science

0039-6028 (ISSN)

Vol. 616 206-213

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Transport

Energy

Materials Science

Subject Categories

Physical Chemistry

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1016/j.susc.2013.06.014

More information

Created

10/8/2017