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oai:recercat.cat:2072/3575442024-12-20T22:01:36Zcom_2072_300912com_2072_4427col_2072_301309

Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study Capdevila-Cortada, Marçal García-Melchor, Max López, Núria 54 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) calcula- tions illustrate how the control of the surface facet and its inherent stoichiometry determine the sole for- mation 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. 2015-07-01 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion http://hdl.handle.net/2072/357544 https://doi.org/10.1016/j.jcat.2015.04.016 eng info:eu-repo/grantAgreement/EC/FP7/258406 L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess 58 p. application/pdf RECERCAT (Dipòsit de la Recerca de Catalunya)