4.16.Adsorption of oxygenates on copper oxides:  A periodic DFT study.

Sebastian Montillo; Carlos Jimenez Orozco; Diana Hernandez; Alejandro Montoya

Portal de Eventos y Memorias UPTC, Simposio Colombiano de Catálisis - 2017

4.16.Adsorption of oxygenates on copper oxides: A periodic DFT study.

Sebastian Montillo, Carlos Jimenez Orozco, Diana Hernandez, Alejandro Montoya

Última modificación: 2018-04-06

Resumen

A Hubbard parameter of 7 eV correctly describes the oxidation enthalpy and band gap of CuO.Methylglyoxal can be chemisorbed and activated over the CuO(111) surface to finally achieve lactic acid. A study of the adsorption modes of glycerol and lactic acid is needed before starting the reactionmechanism. A comparison between CuO and Cu2O could help to understand the high conversion andselectivity of glycerol towards lactic acid.

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