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Metal‐oxide sites for facile methane dissociation
Author(s) -
Trinchero Adriana,
Hellman Anders,
Grönbeck Henrik
Publication year - 2014
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201409090
Subject(s) - dissociation (chemistry) , methane , density functional theory , metal , chemistry , oxide , bond dissociation energy , molecule , inorganic chemistry , computational chemistry , organic chemistry
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. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)