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Browsing by Author "Boronat Zaragoza, Mercedes"

Now showing items 1-20 of 37

"Ab initio" synthesis of zeolites for preestablished catalytic reactions

Gallego-Sánchez, Eva María; Portilla Ovejero, Mª Teresa; Paris-Carrizo, Cecilia Gertrudis; Leon Escamilla, Efigenio Alejandro; Boronat Zaragoza, Mercedes; Moliner Marin, Manuel; Corma Canós, Avelino (American Association for the Advancement of Science (AAAS), 2017)

[EN] Unlike homogeneous catalysts that are often designed for particular reactions, zeolites are heterogeneous catalysts that are explored and optimized in a heuristic fashion. We present a methodol. for synthesizing ...
A heterogeneous mechanism for the catalytic decomposition of hydroperoxides and oxidation of alkanes over CeO2 nanoparticles: A combined theoretical and experimental study

López Auséns, Javier Tirso; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia; Chouzier, Sandra; Mastroianni, Sergio; Corma Canós, Avelino (Elsevier, 2016)

[EN] A nanoparticulate CeO2 catalyst is presented that is able to oxidize cyclohexane to K/A-oil (a mixture of cyclohexanone and cyclohexanol) using hydroperoxides as oxidizing species. The improvement in selectivity with ...
A reciclable bifuctional acid-base organocatalyst with ionic liquid character. The role of sites separation and spatial configuration on different condensation reaction

Corma Canós, Avelino; Boronat Zaragoza, Mercedes; Climent Olmedo, María José; Iborra Chornet, Sara; Montón Molina, Raquel; Sabater Picot, Mª José (Royal Society of Chemistry, 2011)

A series of bifunctional organic catalysts containing acid and basic sites with ionic liquid characteristics have been prepared and their catalytic activity and reaction coordinate for aldol and Knoevenagel condensations ...
Accelerated crystallization of zeolites via hydroxyl free radicals

Feng, G.; Cheng, P; Yan, W.; Boronat Zaragoza, Mercedes; Li, X; Su, J.; Wang, J.; Li, Y.; Corma Canós, Avelino; Xu, R; Yu, J. (American Association for the Advancement of Science (AAAS), 2016)

[EN] In the hydrothermal crystallization of zeolites from basic media, hydroxide ions (OH-) catalyze the depolymerization of the aluminosilicate gel by breaking the Si, Al-O-Si, Al bonds and catalyze the polymerization of ...
Aerobic epoxidation of propene over silver (111) and (100) facet catalysts

Pulido Junquera, Maria Angeles; Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Academic PressElsevier, 2012-08)

Catalytic performance of single-crystal Ag(100) and Ag(111) catalysts for propene oxidation has been investigated by means of Raman spectroscopy and mass spectrometry, and the energy profile has been obtained at the DFT-D ...
Ammonia-Containing Species Formed in Cu-Chabazite As Per In SituEPR, Solid-State NMR, and DFT Calculations

Moreno González, Marta; Hueso Fuentes, Beatriz; Boronat Zaragoza, Mercedes; Blasco Lanzuela, Teresa; Corma Canós, Avelino (American Chemical Society, 2015-03-19)

Nowadays, the most attractive technology for the elimination of nitric oxides from the exhaust gas of diesel vehicles is the selective catalytic reduction with ammonia (NH3-SCR-NOx) using Cu zeolite with the chabazite ...
Combined theoretical and spectroscopic mechanistic studies for improving activity and selectivity in heterogeneous catalysis

Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia (Elsevier, 2017-05-01)

[EN] By combining theoretical modelling, in situ spectroscopy and kinetic studies it is possible to understand, at the molecular level, the role that the different types of active centres co-existing on real heterogeneous ...
Effect of the C-alpha substitution on the ketonic decarboxylation of carboxylic acids over m-ZrO2: the role of entropy

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 ...
Enhanced Stability of Cu Clusters of Low Atomicity against Oxidation. Effect on the Catalytic Redox Process

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 ...
Evidence of a Cu2+-Alkane Interaction in Cu-Zeolite Catalysts Crucial for the Selective Catalytic Reduction of NO with Hydrocarbons

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 ...
Exceptional oxidation activity with size-controlled supported gold clusters of low atomicity

Corma Canós, Avelino; Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; Sabater Picot, Mª José; Navas Escrig, Javier; Yacaman, Miguel José; Larios, Eduardo; Posadas, Álvaro; López Quintela, M. Arturo; Buceta, David; Mendoza, Ernest; Guilera, Gemma; Mayoral, Álvaro (Nature Publishing Group, 2013-09)

[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 ...
Factors Controlling the Acidity of Zeolites

Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Springer Verlag, 2015-01)

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 ...
First-principles design of highly active and selective catalysts for phosgene-free synthesis of aromatic polyurethanes

Laursen ., Siris Odin; Cómbita Merchán, Diego Fernando; Hungría, Ana B.; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Wiley-VCH Verlag, 2012)
From Quantum Mechanics to Catalysis: Studies on the oxidation of alkanes by gold and metal oxides

López Auséns, Javier Tirso (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. ...
Generation of defects on oxide supports by doping with metals and their role in oxygen activation

Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Elsevier, 2011-07-01)

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 ...
Gold catalyzes the Sonogashira coupling reaction without the requirement of palladium impurities

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 ...
Hybrid organic-inorganic structured materials as single-site heterogeneous catalysts

Díaz Morales, Urbano Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Royal Society, The, 2012-07-08)

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 ...
Identification of Active Surface Species for Friedel Crafts Acylation and Koch Carbonylation Reactions by in situ Solid-State NMR Spectroscopy

Lezcano González, Inés; Vidal Moya, José Alejandro; Boronat Zaragoza, Mercedes; Blasco Lanzuela, Teresa; Corma Canós, Avelino (Wiley-VCH Verlag, 2013-05-03)

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 ...
Identification of Distinct Copper Species in Cu-CHA Samples Using NO as Probe Molecule. A Combined IR Spectroscopic and DFT Study

Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; Millan, Reisel; Moliner Marin, Manuel; Corma Canós, Avelino (Springer-Verlag, 2017)

[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 ...
Ketonic decarboxylation reaction mechanism: A combined experimental and DFT study

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 ...