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Updated: Apr 7, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Distinct mechanistic differences in the hydrogen-atom transfer from methane and water by the heteronuclear oxide
Jilai Li1,2, Xiao-Nan Wu1, Shaodong Zhou1
1Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623 Berlin (Germany).
Abstract:
The thermal reactions of the heteronuclear oxide cluster [Ga2 MgO4 ](.+) with methane and water have been studied using state-of-the-art gas-phase experiments in conjunction with quantum-chemical calculations. The significant reactivity differences, favoring activation of the strong OH bond, can be ascribed to a proton-coupled electron transfer (PCET) mechanism operative in the activation of water. This study deepens our mechanistic understanding on how inert RH bonds are cleaved by metal oxides.
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