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Vollmer, I. (author), Kosinov, N. (author), Szecsenyi, Agnes (author), Li, G. (author), Yarulina, I. (author), Abou-Hamad, Edy (author), Gurinov, Andrei (author), Ould-Chikh, Samy (author), Aguilar-Tapia, Antonio (author), Hazemann, Jean-Louis (author), Pidko, E.A. (author), Hensen, Emiel J M (author), Kapteijn, F. (author), Gascon Sabate, J. (author)
The active sites on the methane dehydroaromatization (MDA) catalyst Mo/HZSM-5 are very hard to characterize, because they are present in various geometries and sizes and only form under reaction conditions with methane at 700 °C. To address these issues an experimental strategy is presented that enables distinguishing different active sites...
journal article 2019
document
Bohra, D. (author), Ledezma Yanez, I.D. (author), Li, G. (author), de Jong, W. (author), Pidko, E.A. (author), Smith, W.A. (author)
Ag is a promising catalyst for the production of carbon monoxide (CO) via the electrochemical reduction of carbon dioxide (CO<sub>2</sub>ER). Herein, we study the role of the formate (HCOO<sup>−</sup>) intermediate *OCHO, aiming to resolve the discrepancy between the theoretical understanding and experimental performance of Ag. We show that...
journal article 2019
document
Osadchii, D. (author), Olivos Suarez, A.I. (author), Szécsényi, A. (author), Li, G. (author), Nasalevich, M. (author), Dugulan, A.I. (author), Serra Crespo, P. (author), Hensen, Emiel J M (author), Veber, Sergey L. (author), Fedin, Matvey V. (author), Sankar, Gopinathan (author), Pidko, E.A. (author), Gascon Sabate, J. (author)
Hybrid materials bearing organic and inorganic motifs have been extensively discussed as playgrounds for the implementation of atomically resolved inorganic sites within a confined environment, with an exciting similarity to enzymes. Here, we present the successful design of a site-isolated mixed-metal metal organic framework (MOF) that...
journal article 2018
document
Szécsényi, Ágnes (author), Li, G. (author), Gascon Sabate, J. (author), Pidko, E.A. (author)
Periodic density functional theory (DFT) calculations were carried out to investigate the mechanism of methane oxidation with H<sub>2</sub>O<sub>2</sub> over the defined Fe sites in Fe/ZSM-5 zeolite. The initial Fe site is modeled as a [(H<sub>2</sub>O)<sub>2</sub>-Fe(III)-(μO)<sub>2</sub>-Fe(III)-(H<sub>2</sub>O)<sub>2</sub>]<sup>2+</sup>...
journal article 2018
document
Szécsényi, A. (author), Li, G. (author), Gascon Sabate, J. (author), Pidko, E.A. (author)
Reaction paths underlying the catalytic oxidation of methane with H<sub>2</sub>O<sub>2</sub> over an Fe containing MIL-53(Al) metal-organic framework were studied by periodic DFT calculations. Not only the activation of methane, but the full reaction network was considered, which includes the formation of the active site, the overoxidation of...
journal article 2018
document
Li, G. (author), Pidko, E.A. (author)
Zeolites have a broad spectrum of applications as robust microporous catalysts for various chemical transformations. The reactivity of zeolite catalysts can be tailored by introducing heteroatoms either into the framework or at the extraframework positions that gives rise to the formation of versatile Brønsted acid, Lewis acid and redox...
journal article 2018
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Vogiatzis, Konstantinos D. (author), Li, G. (author), Hensen, Emiel J M (author), Gagliardi, Laura (author), Pidko, E.A. (author)
Identifying Cu-exchanged zeolites able to activate C-H bonds and selectively convert methane to methanol is a challenge in the field of biomimetic heterogeneous catalysis. Recent experiments point to the importance of trinuclear [Cu<sub>3</sub>(μ-O)<sub>3</sub>]<sup>2+</sup> complexes inside the micropores of mordenite (MOR) zeolite for...
journal article 2017
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