Journal
JOURNAL OF CATALYSIS
Volume 327, Issue -, Pages 58-64Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2015.04.016
Keywords
CeO2; Structure sensitivity; Methanol oxidation; Formaldehyde oxidation; Dehydrogenation; H-2 formation; DFT; Reaction mechanisms
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Funding
- ERC [ERC-2010-StG-258406]
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Methanol decomposes on oxides, in particular CeO2, producing either formaldehyde or CO as main products. This reaction presents structure sensitivity to the point that the major product obtained depends on the facet exposed in the ceria nanostructures. Our density functional theory (DFT) calculations illustrate how the control of the surface facet and its inherent stoichiometry determine the sole formation of formaldehyde on the closed surfaces or the more degraded by-products on the open facets (CO and hydrogen). In addition, we found that the regular (100) termination is the only one that allows hydrogen evolution via a hydride-hydroxyl precursor. The fundamental insights presented for the differential catalytic reactivity of the different facets agree with the structure sensitivity found for ceria catalysts in several reactions and provide a better understanding on the need of shape control in selective processes. (C) 2015 Elsevier Inc. All rights reserved.
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