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Listar por autor "Millán Cabrera, Reisel"

Mostrando ítems 1-9 de 9

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 ...
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 ...
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, ...
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 ...
Effect of Framework Composition and NH3 on the Diffusion of Cu+ in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Millán-Cabrera, Reisel; Bello-Jurado, Estefanía; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Gomez-Bombarelli, Rafael (American Chemical Society, 2023-10-18)

[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 ...
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 ...
Impact of Zeolite Framework Composition and Flexibility on Methanol-To-Olefins Selectivity: Confinement or Diffusion?

Ferri-Vicedo, Pau; Li, Chengeng; Millán-Cabrera, Reisel; Martínez-Triguero, Joaquín; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (John Wiley & Sons, 2020-10-26)

[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 ...
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

Millán-Cabrera, Reisel; Cnudde, Pieter; Van Speybroeck, Veronique; Boronat Zaragoza, Mercedes (American Chemical Society, 2021-10-25)

[EN] The mobility of the copper cations acting as active sites for the selective catalytic reduction of nitrogen oxides with ammonia in Cu-CHA catalysts varies with temperature and feed composition. Herein, the migration ...
Spectroscopic Evidence and Density Functional Theory (DFT) Analysis of Low-Temperature Oxidation of Cu+ to Cu2+NOx in Cu-CHA Catalysts: Implications for the SCR-NOx Reaction Mechanism

Moreno-González, Marta; Millán-Cabrera, Reisel; Concepción Heydorn, Patricia; Blasco Lanzuela, Teresa; Boronat Zaragoza, Mercedes (American Chemical Society, 2019-04-05)

[EN] Despite the intense investigation on the NH3-SCR-NOx reaction mechanism catalyzed by small pore Cu-CHA zeolites, neither the rate-determining step of the process nor the exact nature of the active sites under reaction ...