Methane oxidation over Pd and Pt studied by DFT and kinetic modeling
Artikel i vetenskaplig tidskrift, 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

Författare

Adriana Trinchero

Chalmers, Teknisk fysik, Kemisk fysik

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Surface Science

0039-6028 (ISSN)

Vol. 616 206-213

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1016/j.susc.2013.06.014

Mer information

Skapat

2017-10-08