[EN] Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can ...
Oliver-Tomás, Borja; Gonell-Gómez, Francisco; Pulido, Angeles; Renz, Michael; Boronat Zaragoza, Mercedes(Royal Society of Chemistry, 2016)
[EN] The kinetics of the ketonic decarboxylation of linear and branched carboxylic acids over m-ZrO2 as a catalyst has been investigated. The same apparent activation energy is experimentally determined for the ketonic ...
Saez-Ferre, Sara; Boronat Zaragoza, Mercedes; Cantin Sanz, Angel; Rey Garcia, Fernando; Oña-Burgos, Pascual(American Chemical Society, 2018-07-26)
[EN] A multinuclear NMR has been carried out to elucidate the mechanism of action of CC3-R box-type chiral materials for the separation of enantiomers, supported by theoretical calculations. The potential of these materials ...
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 ...
Moreno González, Marta; Palomares Gimeno, Antonio Eduardo; Chiesa, Mario; Boronat Zaragoza, Mercedes; Giamello, Elio; Blasco Lanzuela, Teresa(American Chemical Society, 2017)
[EN] The selective catalytic reduction of NOx with hydrocarbons (HC-SCR-NOx) on Cu-zeolites is an alternative for the depletion of NOx present in the exhaust gas of diesel engines. The role played by copper and the general ...
[EN] The catalytic activity of gold depends on particle size, with the reactivity increasing as the particle diameter decreases. However, investigations into behaviour in the subnanometre regime (where gold exists as small ...
Most industrial applications of zeolites as catalysts rely on their Bronsted acidity properties. However, neither quantifying acid strength in solids nor correlating acidity with catalytic activity is straightforward. The ...
López Auséns, Javier Tirso(Universitat Politècnica de València, 2018-12-12)
This dissertation focuses on the assessment and development of heterogeneous catalysts for the deperoxidation of cyclohexyl hydroperoxide and oxidation of cyclohexane, which will be based in metal oxides and gold nanoparticles. ...
[EN] Developing precious-metal-free electrocatalysts for the hydrogen evolution reaction (HER) is crucial to establishing H-2 produced from renewable energy sources as an alternative energy carrier to fossil fuels. Amorphous ...
Oliver-Meseguer, Judit; Boronat Zaragoza, Mercedes; Vidal Moya, José Alejandro; Concepción Heydorn, Patricia; Rivero-Crespo, Miguel Ángel; Leyva Perez, Antonio; Corma Canós, Avelino(American Chemical Society, 2018-03-07)
[EN] The reactive nature of carbenes can be modulated, and ultimately reversed, by receiving additional electron density from a metal. Here, it is shown that Au nanoparticles (NPs) generate an electron-rich carbene on ...
Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion,
charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for
the Au- and ...
Corma Canós, Avelino; Juárez Marín, Raquel; Boronat Zaragoza, Mercedes; Sánchez, Félix; Iglesias, Marta; García Gómez, Hermenegildo(Royal Society of Chemistry, 2011)
[EN] By a combination of kinetic and theoretical studies it is concluded that gold is intrinsically active to perform the Sonogashira coupling reaction between phenylacetylene and iodobenzene. The presence of Pd impurities ...
Catalyst selectivity is associated with well-defined homogeneous active sites. Transition metal complexes and organocatalysts are highly active and selective in the homogeneous phase, and their heterogenization by incorporating ...
Finding the culprits: In situ NMR spectroscopy combined with theoretical calculations show the formation of acetyl species covalently bound to framework oxygen atoms in acid zeolites. These species, and not the usually ...
[EN] Combining IR spectroscopy of NO adsorption
on copper exchanged molecular sieves with the chabazite
structure, i.e. Cu-SAPO-34 and Cu-SSZ-13, and theoretical
calculations, different types of copper species have ...
[EN] The methanol-to-olefins reaction catalyzed by small-pore cage-based acid zeolites and zeotypes produces a mixture of short chain olefins, whose selectivity to ethene, propene and butene varies with the cavity architecture ...
[EN] In this work, we have studied the catalytic activity of different silicates (MFI, MCM-41, and Beta) containing Lewis acid sites (including Sn, Ti, Zr, and Hf) for the tandem N-alkylation reaction of aniline with benzyl ...
Gallego-Rodríguez, Mario; Corma Canós, Avelino; Boronat Zaragoza, Mercedes(The Royal Society of Chemistry, 2022-12-14)
[EN] The catalytic properties of sub-nanometer Cun clusters are modified by interactions with inorganic supports used for their stabilization. In this work, the reactivity towards O2 dissociation of Cu5 and Cu7 clusters ...
Pulido Junquera, Maria Angeles; Oliver Tomás, Borja; Renz, Michael; Boronat Zaragoza, Mercedes; Corma Canós, Avelino(Wiley-VCH Verlag, 2013)
The ketonic decarboxylation of carboxylic acids has been carried out experimentally and studied theoretically by DFT calculations. In the experiments, monoclinic zirconia was identified as a good catalyst, giving high ...