Browsing QFA_Articles by Author "aa7e9439-6c14-434b-9f68-c8473256e846"
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A DFT study of methanol dissociation on isolated vanadate groups
Gracia, Lourdes; González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan Elsevier (2008)Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ... -
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
González Navarrete, Patricio; Gracia, Lourdes; Calatayud Antonino, Mónica; Andres, Juan Wiley (2010-10)Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ... -
Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
Syzgantseva, Olga A.; González Navarrete, Patricio; Calatayud Antonino, Mónica; Bromley, Stefan; Minot, Christian ACS (2011-07)We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen ... -
Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan; Ruipérez, F.; Roca Sanjuan, Daniel American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ... -
Unraveling the Mechanisms of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst
González Navarrete, Patricio; Gracia, Lourdes; Calatayud Antonino, Mónica; Andres, Juan American Chemical Society (2010)A computational study based on B3LYP calculations was carried out to investigate the kinetic and mechanistic aspects of the selective oxidation of methanol to formaldehyde using titania-supported vanadate as a catalyst ...