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Cover Picture: From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation (ChemCatChem 9/2017)
Author(s) -
Doan Hieu A.,
Sharma Munish K.,
Epling William S.,
Grabow Lars C.
Publication year - 2017
Publication title -
chemcatchem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201700661
Subject(s) - catalysis , methane , dissociation (chemistry) , chemistry , density functional theory , transition metal , palladium , hydrogen , charge density , chemical physics , active site , photochemistry , computational chemistry , physics , organic chemistry , quantum mechanics
The Front Cover visualizes the charge density difference in the transition state of methane activation over a single crystal Pd(1 0 0) surface. The charge density difference is projected onto the plane containing the carbon (grey) and hydrogen (white) atom of the dissociating methane molecule, and the closed palladium (blue) surface atom. In their Full Paper, H. A. Doan et al. demonstrate that such electronic structure simulations based on density functional theory predict a consistent trend for methane activation over metal‐promoted Pd surfaces, regardless of the active site model representation employed. The authors attribute the robustness of these catalytic trends to the locally confined charge density distribution in the transition state of the unimolecular methane dissociation step. More information can be found in the Full Paper by H. A. Doan et al. on page 1594 in Issue 9, 2017 (DOI: 10.1002/cctc.201601333).