Metal-oxide sites for facile methane dissociation
Journal article, 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
Author
Adriana Trinchero
Chalmers, Applied Physics, Chemical Physics
Anders Hellman
Chalmers, Applied Physics, Chemical Physics
Henrik Grönbeck
Competence Centre for Catalysis (KCK)
Physica Status Solidi - Rapid Research Letetrs
1862-6254 (ISSN) 1862-6270 (eISSN)
Vol. 8 6 605-609Subject Categories
Physical Sciences
DOI
10.1002/pssr.201409090