2026-04-19T18:52:49Zhttps://recercat.cat/oai/request
oai:recercat.cat:2072/3575442024-12-20T22:01:36Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT author Capdevila-Cortada, Marçal author García-Melchor, Max author López, Núria 2019-06-17T16:16:29Z2024-04-23T10:29:05Z 2019-06-17T16:16:29Z2024-04-23T10:29:05Z 2015-07-01 http://hdl.handle.net/2072/357544 https://doi.org/10.1016/j.jcat.2015.04.016 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. eng 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/ Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion URL https://recercat.cat/bitstream/2072/357544/5/Unraveling_final_second.pdf File MD5 3f17336dd2987ef218cd05197d46a595 1982497 application/pdf Unraveling_final_second.pdf URL https://recercat.cat/bitstream/2072/357544/1/Unraveling_final_second.pdf.txt File MD5 8a222bacbe216648aa196b1431d32fbc 36545 text/plain Unraveling_final_second.pdf.txt