AS

A. Szécsényi

6 records found

Authored

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 f ...

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 familie ...

Reaction paths underlying the catalytic oxidation of methane with H2O2 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, wh ...

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 ...

In this Perspective, we highlight the main challenges to be addressed in the development of heterogeneous catalysts for the direct functionalization of methane. Along with our personal view on current developments in this field, we outline the main mechanistic, engineering, an ...