Estudio del mecanismo para obtener metanol a partir de CO
Resumen
Se realizó un estudio del mecanismo de la reacción de hidrogenación catalítica del monóxido de carbono (CO) para generar metanol con el cúmulo de rutenio tetranuclear (Ru4), aplicando la teoría de funcionales de la densidad (TFD) con el funcional de intercambio y correlación PBE y la base orbital 6-31G** para los átomos de C, O, H y para el cúmulo de rutenio se utilizó la base con un potencial nuclear efectivo LANL2DZ. Las barreras energéticas inferiores a 30 kcal/mol y DG = -13.3 kcal/mol demuestran que el mecanismo de reacción es favorable para generar metanol.
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Derechos de autor 2023 Angelly Reyes-Zambrano, Luis Ángel Zárate-Hernández, Julián Cruz-Borbolla, José Manuel Vásquez-Pérez, Israel Samuel Ibarra-Ortega, Rosa Luz Camacho-Mendoza
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