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Listar por autor "Boronat Zaragoza, Mercedes"

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"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 new molecular pathway allows the chemoselective reduction of nitroaromatics on non-noble metal catalysts

Millán-Cabrera, Reisel; Liu, Lichen; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Elsevier, 2018-08)

[EN] At difference with noble metals, the oxophylic character of non-noble metals strongly facilitates the rupture of the N-O bonds in nitrobenzene, yielding nitrosobenzene as primary reaction intermediate. By combining ...
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 ...
Ab initio design of efficient zeolite catalysts for methanol and hydrocarbons conversion

Ferri Vicedo, Pau (Universitat Politècnica de València, 2023-05-22)

[ES] Toda esta disertación ha utilizado la química computacional como herramienta fundamental para el análisis científico. Por ello, en el Capítulo 2 se explican los modelos y métodos teóricos sobre este tema. La primera ...
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 ...
Ag2(0) dimers within a thioether-functionalized MOF catalyze the CO2 to CH4 hydrogenation reaction

Zheng, Yongkun; Martín, Nuria; Boronat Zaragoza, Mercedes; Ferrando-Soria, Jesus; Mon-Conejero, Marta; Armentano, Donatella; Pardo, Emilio; Leyva Perez, Antonio (Nature Publishing Group, 2023-06-27)

[EN] Ultrasmall silver clusters in reduced state are difficult to synthesize since silver atoms tend to rapidly aggregate into bigger entities. Here, we show that dimers of reduced silver (Ag-2) are formed within the ...
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 ...
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

Ferri-Vicedo, Pau; Li, Chengeng; Schwalbe-Koda, Daniel; Xie, Mingrou; Moliner Marin, Manuel; Gomez-Bombarelli, Rafael; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Nature Publishing Group, 2023-05-19)

[EN] Approaching the level of molecular recognition of enzymes with solid catalysts is a challenging goal, achieved in this work for the competing transalkylation and disproportionation of diethylbenzene catalyzed by acid ...
Base-Controlled Heck, Suzuki, and Sonogashira Reactions Catalyzed by Ligand-Free Platinum or Palladium Single Atom and Sub-Nanometer Clusters

Fernández, Estefanía; Rivero-Crespo, Miguel Á.; Domínguez, Irene; Rubio-Marqués, Paula; Oliver-Meseguer, Judit; Liu, Lichen; Cabrero-Antonino, Maria; GAVARA CLEMENTE, RAFAEL; Hernández-Garrido, Juan C.; Boronat Zaragoza, Mercedes; Leyva Perez, Antonio; Corma Canós, Avelino (American Chemical Society, 2019-02-06)

[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 ...
Carbonylation of Methanol on Metal Acid Zeolites: Evidence for a Mechanism Involving a Multisite Active Center

Blasco Lanzuela, Teresa; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia; Corma Canós, Avelino; Law, David; Vidal Moya, José Alejandro (John Wiley & Sons, 2007)
Chemical and Structural Parameter Connecting Cavity Architecture, Confined Hydrocarbon Pool Species, and MTO Product Selectivity in Small-Pore Cage-Based Zeolites

Ferri-Vicedo, Pau; Li, Chengeng; Paris, Cecilia; Vidal Moya, José Alejandro; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2019-12-06)

[EN] The catalysts used in the methanol-to-olefins (MTO) reaction are considered dual systems comprising an inorganic zeolite framework and organic compounds hosted inside that act as cocatalysts. The influence of zeolite ...
Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts

Millán-Cabrera, Reisel; Soriano Rodríguez, Mª Dolores; Cerdá-Moreno, Cristina; Boronat Zaragoza, Mercedes; Concepción Heydorn, Patricia (MDPI AG, 2021-08)

[EN] In this paper, substituted anilines are industrially obtained by direct hydrogenation of nitroaromatic compounds with molecular H-2 using metals as catalysts. Previous theoretical studies proposed that the mechanism ...
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 ...
Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory

Millan Cabrera, Reisel (Universitat Politècnica de València, 2021-02-19)

[ES] En este trabajo estudiamos dos reacciones catalíticas relevantes para la industria y la localización del anión fluoruro en la zeolita RTH, sintetizada en medio fluoruro. El capítulo 3 es el primer capítulo de resultados, ...
Confined Pt-1(1+) Water Clusters in a MOF Catalyze the Low-Temperature Water-Gas Shift Reaction with both CO2 Oxygen Atoms Coming from Water

Rivero-Crespo, Miguel Ángel; Mon, Marta; Ferrando-Soria, Jesus; Lopes, Christian W.; Boronat Zaragoza, Mercedes; Leyva Perez, Antonio; Corma Canós, Avelino; Hernandez-Garrido, Juan carlos; López-Haro, Miguel; Calvino, Jose J.; Ramos-Fernandez, Enrique V.; Armentano, Donatella; Pardo, Emilio (John Wiley & Sons, 2018-12-21)

[EN] The synthesis and reactivity of single metal atoms in a low-valence state bound to just water, rather than to organic ligands or surfaces, is a major experimental challenge. Herein, we show a gram-scale wet synthesis ...
Control of the Reaction Mechanism of Alkylaromatics Transalkylation by Means of Molecular Confinement Effects Associated to Zeolite Channel Architecture

Margarit Benavent, Vicente Juan; OSMAN, MOGAHID; Al-Khattaf, Sulaiman; Martínez, Cristina; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2019-07-05)

[EN] Transalkylation of alkylaromatics catalyzed by acid zeolites is a process widely employed in the petrochemical industry for upgrading aromatic fractions. The reaction mechanism is complex as it can proceed either by ...
Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent

Martinez-Ortigosa, Joaquin; Millán, Reisel; Simancas, Jorge; Hernández-Rodríguez, Manuel; Vidal Moya, José Alejandro; Jorda Moret, Jose Luis; Martineau-Corcos, Charlotte; Sarou-Kanian, Vincent; Boronat Zaragoza, Mercedes; Blasco Lanzuela, Teresa; Rey Garcia, Fernando (The Royal Society of Chemistry, 2024-01-03)

[EN] The choice of structure directing agents (SDAs) in zeolite synthesis significantly impacts the arrangement of active sites, thereby influencing the stabilization of reaction intermediates with profound implications ...
Design and Synthesis of the Active Site Environment in Zeolite Catalysts for Selectively Manipulating Mechanistic Pathways

Li, Chengeng; Ferri-Vicedo, Pau; Paris, Cecilia; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2021-07-21)

[EN] By combining kinetics and theoretical calculations, we show here the benefits of going beyond the concept of static localized and defined active sites on solid catalysts, into a system that globally and dynamically ...