Searched for: author%3A%22Sz%C3%A9cs%C3%A9nyi%2C+A.%22
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Szécsényi, A. (author)
In this thesis we presented comprehensive studies on methane activation by binuclear Fe-oxo sites located in porous MOF and zeolite frameworks. Many of such studies have been previously performed, however the main focus was usually on the C-H bond activation of methane. Here we focused on the whole reaction mechanism including the activation of...
doctoral thesis 2019
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Szécsényi, A. (author), Khramenkova, E. (author), Chernyshov, Ivan Yu (author), Li, G. (author), Gascon, Jorge (author), Pidko, E.A. (author)
Linear energy scaling laws connect the kinetic and thermodynamic parameters of key elementary steps for heterogeneously catalyzed reactions over defined active sites on open surfaces. Such scaling laws provide a framework for a rapid computational activity screening of families of catalysts, but they also effectively impose a fundamental...
journal article 2019
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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, Jorge (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
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Szécsényi, A. (author), Li, G. (author), Gascon, Jorge (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
Searched for: author%3A%22Sz%C3%A9cs%C3%A9nyi%2C+A.%22
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