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• W2003775577 abstract "We applied periodic density-functional theory (DFT) to investigate the dehydrogenation of ethanol on a Rh/CeO2 (111) surface. Ethanol is calculated to have the greatest energy of adsorption when the oxygen atom of the molecule is adsorbed onto a Ce atom in the surface, relative to other surface atoms (Rh or O). Before forming a six-membered ring of an oxametallacyclic compound (Rh-CH2CH2O-Ce(a)), two hydrogen atoms from ethanol are first eliminated; the barriers for dissociation of the O-H and the beta-carbon (CH2-H) hydrogens are calculated to be 12.00 and 28.57 kcal/mol, respectively. The dehydrogenated H atom has the greatest adsorption energy (E(ads) = 101.59 kcal/mol) when it is adsorbed onto an oxygen atom of the surface. The dehydrogenation continues with the loss of two hydrogens from the alpha-carbon, forming an intermediate species Rh-CH2CO-Ce(a), for which the successive barriers are 34.26 and 40.84 kcal/mol. Scission of the C-C bond occurs at this stage with a dissociation barrier Ea = 49.54 kcal/mol, to form Rh-CH(2(a)) + 4H(a) + CO(g). At high temperatures, these adsorbates desorb to yield the final products CH(4(g)), H(2(g)), and CO(g)." @default.
• W2003775577 created "2016-06-24" @default.
• W2003775577 creator A5051173181 @default.
• W2003775577 creator A5070443710 @default.
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• W2003775577 date "2006-07-13" @default.
• W2003775577 modified "2023-09-25" @default.
• W2003775577 title "Theoretical Calculation of the Dehydrogenation of Ethanol on a Rh/CeO₂(111) Surface" @default.
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• W2003775577 doi "https://doi.org/10.1021/jp0610259" @default.
• W2003775577 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16869591" @default.
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