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Metal-oxide sites for facile methane dissociation

Adriana Trinchero (Institutionen för teknisk fysik, Kemisk fysik) ; Anders Hellman (Institutionen för teknisk fysik, Kemisk fysik) ; Henrik Grönbeck (Kompetenscentrum katalys (KCK))
Physica Status Solidi-Rapid Research Letters (1862-6254). Vol. 8 (2014), 6, p. 605-609.
[Artikel, refereegranskad vetenskaplig]

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

Nyckelord: metal oxides, PdO, catalysis, density functional theory, reactivity, methane oxidation, ACTIVE PHASE, OXIDATION, COMBUSTION, CATALYSTS, PALLADIUM, MOLECULES, PLATINUM, ALUMINA, Materials Science, Multidisciplinary, Physics, Applied, Physics,, Condensed Matter, LLEY B, 1990, JOURNAL OF CHEMICAL PHYSICS, V92, P508

Denna post skapades 2014-08-01. Senast ändrad 2017-09-12.
CPL Pubid: 200812


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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)



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