Metal-oxide sites for facile methane dissociation
Artikel i vetenskaplig tidskrift, 2014
Experimental and theoretical studies have lately revealed that under-coordinated Pd-sites in the PdO(101) surface act as efficient centers for methane dissociation. Here, the density functional theory is used to explore the underlying reason for the low activation energy by systematically investigating a range of hypothetical metal-oxides in the PdO structure. Low activation energies are calculated for metal-oxides where the initial state is stabilized via reduced Pauli repulsion between the methane molecule and the site of dissociation. The low activation energy is found to be an atomic property and facile methane dissociation is predicted for single Pd atoms with appropriate ligands. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
MOLECULES
OXIDATION
metal oxides
Multidisciplinary
methane oxidation
density functional theory
reactivity
LLEY B
ACTIVE PHASE
PdO
Materials Science
Applied
1990
catalysis
Condensed Matter
V92
COMBUSTION
PLATINUM
Physics
PALLADIUM
ALUMINA
JOURNAL OF CHEMICAL PHYSICS
P508
Physics
CATALYSTS
Författare
Adriana Trinchero
Chalmers, Teknisk fysik, Kemisk fysik
Anders Hellman
Chalmers, Teknisk fysik, Kemisk fysik
Henrik Grönbeck
Kompetenscentrum katalys
Physica Status Solidi - Rapid Research Letetrs
1862-6254 (ISSN) 1862-6270 (eISSN)
Vol. 8 6 605-609Ämneskategorier
Fysik
DOI
10.1002/pssr.201409090