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• W2396932017 abstract "Formaldehyde is an indoor pollutant, whose removal under mild conditions is of growing importance. Mn-doped CeO2 is a promising catalyst for the oxidation of formaldehyde to water and carbon dioxide. We have theoretically investigated the origin of the high activity of Mn-doped ceria as compared with ceria. DFT+U calculations were used to identify adsorption modes and compare different reaction mechanisms. The reaction mechanism involves HCHO adsorption, two C–H bond cleavage steps involving reactive O atoms (either structural O atoms of the support or adsorbed O2), H2O formation, and H2O and CO2 desorption. On the stoichiometric surface, a Mars–Van Krevelen mechanism occurs, which involves ceria surface O atoms. The lower coordination number of these O atoms in the stoichiometric Mn-doped ceria results in decreased barriers for C–H bond cleavage. In the presence of defects which will be ubiquitous in the Mn-doped surface, a Langmuir–Hinshelwood mechanism becomes feasible, as O2 can strongly adsorb on the..." @default.
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• W2396932017 date "2016-06-10" @default.
• W2396932017 modified "2023-09-29" @default.
• W2396932017 title "Density Functional Theory Study of the Mechanism of Formaldehyde Oxidation on Mn-Doped Ceria" @default.
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• W2396932017 doi "https://doi.org/10.1021/acs.jpcc.6b03218" @default.
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