[EN] The assumption that oxidative addition is the key step during the cross-coupling reaction of aryl halides has led to the development of a plethora of increasingly complex metal catalysts, thereby obviating in many ...
Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; García García, Saray; Fernández-Villanueva, Estefanía; Corma Canós, Avelino(American Chemical Society, 2017)
[EN] By a combination of theoretical modeling and XPS and SERS spectroscopic studies, it has been found that it is possible to stabilize metallic copper species under oxidizing reaction conditions by adjusting the atomicity ...
[EN] The catalytic subnanometric metal clusters with a few atoms can be regarded as an intermediate state between single atoms and metal nanoparticles (>1 nm). Their molecule-like electronic structures and flexible geometric ...
[EN] We present a combined theoretical-experimental study aiming to provide information about the location and coordination environment of the Cu2+ species involved in the selective reduction of NOx with NH3 catalyzed by ...
Fernández, Estefanía; Boronat Zaragoza, Mercedes; Corma Canós, Avelino(The Royal Society of Chemistry, 2022-02-16)
[EN] The mechanism of the CO oxidation reaction catalysed by planar Cu-5, three dimensional (3D) Cu-5, and 3D Cu-8 clusters is theoretically investigated at the B3PW91/Def2TZVP level. All three clusters are able to catalyse ...
[EN] The selective oxidation of propene to propene oxide (PO) is an industrially relevant and still challenging reaction that requires the design of highly specific catalysts able to improve simultaneously activity and ...
Fernández Villanueva, Estefanía(Universitat Politècnica de València, 2020-01-20)
[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con ...
Fernández-Villanueva, Estefanía; Lustemberg, Pablo G.; Zhao, Minjie; Soriano Rodriguez, Jose; Concepción Heydorn, Patricia; Ganduglia-Pirovano, M. Verónica(American Chemical Society, 2024-01-11)
[EN] The CO2 hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO2-neutral economy. Previous research identified isolated Cu+ species doping the oxide surface of a ...