Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnO x clusters.

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-passing parasitic mechanisms, decreasing selectivity. On the other hand, the data here presented show what i

SUBMITTER: Gueci L 

PROVIDER: S-EPMC8449180 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature