ArticleACS catalysis2018
How Solvent Affects C-H Activation and Hydrogen Production Pathways in Homogeneous Ru-Catalyzed Methanol Dehydrogenation Reactions.
Article in ACS catalysis, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Elucidating the Role of Aqueous Solvent and Cations in Selectivity of Cobalt-Porphyrin Catalyzed COChemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Interpreting terminal selectivity in undirected C(spChemical science · 2026Review
- The fellowship of the Grignard: 21st century computational tools for hundred-year-old chemistry.Chemical science · 2025Review
- Merging electrocatalytic alcohol oxidation with C-N bond formation by electrifying metal-ligand cooperative catalysts.Chemical science · 2023Article
- The Mechanism of Markovnikov-Selective Epoxide Hydrogenolysis Catalyzed by Ruthenium PNN and PNP Pincer Complexes.Organometallics · 2023Article
- Electrification of a Milstein-type catalyst for alcohol reformation.Chemical science · 2022Article
- Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst.Organometallics · 2022Article
- Solvent-mediated outer-sphere COChemical science · 2022Article
- Computational mechanistic studies of ruthenium catalysed methanol dehydrogenation.Dalton transactions (Cambridge, England : 2003) · 2022Review
- Alcohol-Assisted Hydrogenation of Carbon Monoxide to Methanol Using Molecular Manganese Catalysts.JACS Au · 2021Article
- Hydrogenative Depolymerization of Nylons.Journal of the American Chemical Society · 2020Article
- DFT Provides Insight into the Additive-Free Conversion of Aqueous Methanol to Dihydrogen Catalyzed by [Ru(tropJournal of the American Chemical Society · 2018Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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Abstract
Insights into the mechanism of the catalytic cycle for methanol dehydrogenation catalyzed by a highly active PNP pincer ruthenium complex in methanol solvent are presented, using DFT-based molecular dynamics with an explicit description of the solvent, as well as static DFT calculations using microsolvation models. In contrast to previous results, we find the amido moiety of the catalyst to be permanently protonated under catalytic conditions. Solvent molecules actively participate in crucial reaction steps and significantly affect the reaction barriers when compared to pure gas-phase models, which is a direct result of the enhanced solvent stabilization of methoxide anion intermediates. Further, the calculations reveal that this system does not operate via the commonly assumed Noyori-type outer-sphere metal-ligand cooperative pathway. Our results show the importance of incorporating a molecular description of the solvent to gain a deeper and accurate understanding of the reaction pathways, and stress on the need to involve explicit solvent molecules to model complex catalytic processes in a realistic manner.
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