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 (KCK)

Physica Status Solidi - Rapid Research Letetrs

1862-6254 (ISSN) 1862-6270 (eISSN)

Vol. 8 6 605-609

Ämneskategorier

Fysik

DOI

10.1002/pssr.201409090

Mer information

Skapat

2017-10-07