ArticleMolecules (Basel, Switzerland)2025
Unveiling the Catalytic Pathway of Rh(II)/Silicalite-2 in Propene Carbonylation to Methyl Butyrate: A DFT Study.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The hydroesterification of olefins provides a highly efficient way to produce high value-added ester products from simple and abundant olefin feedstocks. In this work, DFT calculation was performed to investigate the detailed reaction mechanism of propene hydroesterification over Rh(II)/Silicalite-2 catalysts. Three possible mechanistic pathways were systematically explored and compared in terms of their adsorption configurations, reaction energies, and transition-state barriers. Among them, the Carbonylation-First pathway exhibited the most favorable energy profile with the lowest overall kinetic barriers, indicating it to be the most likely way for ester formation. A comparison of methyl butyrate and methyl isobutyrate formation revealed that the linear product is energetically more favorable, particularly along the Carbonylation-First pathway. Moreover, the Rh(II) center demonstrates a different catalytic effect over conventional Rh(I) species by significantly lowering the energy barrier for CO insertion, a key step in both hydroformylation and hydroesterification. These findings provide fundamental insight into the role of Rh(II)/zeolite systems in carbonylation reactions and offer theoretical guidance for the design of catalysts.
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