Examinando por Autor "Cerón, María Luisa"

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  • Miniatura
    Ítem
    Application of dual descriptor to understand the activity of Cu/ZrO2 catalysts in the water gas shift reaction
    (Springer Nature, 2017) Cerón, María Luisa
    A comparative theoretical study applying Dual Descriptor has been performed using Water Gas Shift reaction, catalyzed by copper supported on monoclinic and tetragonal zirconia. The Dual Descriptor and thermodynamic considerations were used to understand the structural effects that occur in the reaction when it is catalyzed by Cuon both zirconia phases. It was found that the formation of carbonates in the Cu supported on tetragonal zirconia dehydrogenates consistently with experimental results.
  • Miniatura
    Ítem
    The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
    (Springer, 2010-10-19) Cerón, María Luisa
    A theoretical study of methanol decomposition using a model representing the initial step of the reaction CH3OH + CuO → CH2O + H2O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ pseudopotentials on metallic centers were performed and the results discussed within the framework of the reaction force analysis. It has been found that the reaction takes place following a stepwise mechanism: first, copper reduction (Cu+2 → Cu+) accompanies the oxygen transposition and then a second reduction takes place (Cu+ → Cu0) together with a proton transfer that produce formaldehyde and release a water molecule.