Mobility and Reactivity of Cu(+) Species in Cu-CHA Catalysts under NH(3)-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

por Millan, Reisel, Cnudde, Pieter, van Speybroeck, Veronique, Boronat, Mercedes
Publicado 2021

Effect of Framework Composition and NH(3) on the Diffusion of Cu(+) in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

por Millan, Reisel, Bello-Jurado, Estefanía, Moliner, Manuel, Boronat, Mercedes, Gomez-Bombarelli, Rafael
Publicado 2023

Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts

por Millán, Reisel, Soriano, María Dolores, Cerdá Moreno, Cristina, Boronat, Mercedes, Concepción, Patricia
Publicado 2021

Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH(3)–SCR–NO(x)) Conditions

por Millan, Reisel, Cnudde, Pieter, Hoffman, Alexander E. J., Lopes, Christian W., Concepción, Patricia, van Speybroeck, Veronique, Boronat, Mercedes
Publicado 2020