A mechanistic study for obtaining methanol from CO
Abstract
A mechanistic study of the catalytic hydrogenation of carbon monoxide for generating methanol with the tetranuclear cluster of ruthenium (Ru4) was carried out, applying the density functional theory (DFT) with the exchange and correlation functional PBE and the orbital base 6-31G** for the C, O, H atoms and for the ruthenium cluster an effective core potential LANL2DZ was used. Energy barriers lower than 30 kcal/mol and DG = -13.3 kcal/mol show a favorable reaction mechanism for the generation of methanol.
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Copyright (c) 2023 Angelly Reyes-Zambrano, Luis Ángel Zárate-Hernández, Julián Cruz-Borbolla, José Manuel Vásquez-Pérez, Israel Samuel Ibarra-Ortega, Rosa Luz Camacho-Mendoza
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
