Search results for "MnOx"
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Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features
2021
Abstract The catalytic oxidation of benzyl alcohol with O 2 is a promising option for the production of benzaldehyde, from both environmental and economical viewpoints. In particular, highly dispersed MnO x systems feature good activity and selectivity in a wide range of temperatures, although deactivation phenomena by over-oxidation and/or poisoning of active sites are generally recorded. On this account, a density functional theory study was performed on cluster-sized catalyst models, namely Mn 4 O 8 and over-oxygenated Mn 4 O 9 fragments, to predict the reactivity pattern of MnO x catalysts in the selective aerobic oxidation of benzyl alcohol. Several pathways concur to determine the who…
A solar photothermo-catalytic combined process for the VOCs combustion and the subsequent CO2 valorization using noble metal-free catalysts
2023
We here investigated a solar photothermo-catalytic combined process where the toluene (as volatile organic compound model) was first oxidized to CO2 which was subsequently converted into solar fuels in a second reactor. For this aim two noble-metal free catalytic systems were used, namely MnOx-ZrO2, which gave the best results for the toluene removal, and brookite TiO2-CeO2 mixed oxides which were the most efficient in the subsequent CO2 conversion. This latter reaction was further improved by the addition of small amounts of copper-based materials on brookite-ceria, acting as co-catalysts. The key point for both the examined reactions was the synergism between the thermocatalytic and the p…
Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters
2021
Abstract Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features” Gueci et al. [1] . This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by…