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RECERCAT author Capdevila-Cortada, Marçal author García-Melchor, Max author López, Núria 2018-01-15T16:04:13Z2018-02-15T10:27:29Z2024-04-23T10:25:56Z 2018-01-15T16:04:13Z2018-02-15T10:27:29Z2024-04-23T10:25:56Z 2015 http://hdl.handle.net/2072/305750 https://doi.org/10.1016/j.jcat.2015.04.016 <span style="color: rgb(80, 80, 80); font-family: Arial, Helvetica, "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", STIXGeneral, "Cambria Math", "Arial Unicode MS", sans-serif; font-size: medium;">Methanol decomposes on oxides, in particular CeO<span style="box-sizing: border-box; position: relative; top: 0.4em; vertical-align: baseline; color: rgb(80, 80, 80); font-family: Arial, Helvetica, "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", STIXGeneral, "Cambria Math", "Arial Unicode MS", sans-serif;">2<span style="color: rgb(80, 80, 80); font-family: Arial, Helvetica, "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", STIXGeneral, "Cambria Math", "Arial Unicode MS", sans-serif; font-size: medium;">, 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 (1<span style="color: rgb(80, 80, 80); font-family: Arial, Helvetica, "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", STIXGeneral, "Cambria Math", "Arial Unicode MS", sans-serif; font-size: medium;">0<span style="color: rgb(80, 80, 80); font-family: Arial, Helvetica, "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", STIXGeneral, "Cambria Math", "Arial Unicode MS", sans-serif; font-size: medium;">0) 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 © 2015 Elsevier Inc. All rights reserved. Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study info:eu-repo/semantics/article URL https://recercat.cat/bitstream/2072/305750/2/JCatal_2015.pdf File MD5 49b6fbd116e584ba5cf0f0bf91a299e4 6161969 application/pdf JCatal_2015.pdf URL https://recercat.cat/bitstream/2072/305750/1/JCatal_2015.pdf.txt File MD5 a496e713ed6576f9ec2ca0a7ba00bf8e 35213 text/plain JCatal_2015.pdf.txt