New Approach to Synthesis of Tetralin via Naphthalene Hydrogenation in Supercritical Conditions Using Polymer-Stabilized Pt Nanoparticles
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The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...
The main focus of this thesis is the exploration of inorganic and metal-organic heterogeneous catalysts for hydrogen (H2) energy applications. In particular, we investigated metal nanoparticles (NPs) and metal-organic frameworks (MOFs) for their employment ...
Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...
The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...
A non-trivial interplay rules the relationship between the structure and the chemophysical properties of a nanoparticle. In this context, characterization experiments, molecular dynamics simulations and electronic structure calculations may allow the varia ...
Hydrogenation of aromatic compounds is a widely used catalytic process in modern industry. Selective hydrogenation of benzene (BZ)-toluene (TL) mixtures is an important industrial process as it allows the purification of BZ for further synthetic purposes. ...
Achieving fundamental understanding of enantioselective heterogeneous synthesis is marred by the permanent presence of multitudinous arrangements of catalytically active sites in real catalysts. In this study, we address this issue by using structurally co ...
In this study, we report the effects of co-catalysts of Pt nanoparticles and Fe3O4 clusters on photocatalytic behaviors of g-C3N4 (CN) and the use of the resulting photocatalyst for CO2 photoreduction to solar fuels in a flow reactor operated at room-tempe ...
During the last decades, intensive efforts have been applied to tackle the enormous emissions of CO2 into atmosphere. These efforts include not only developing efficient carbon capture techniques, but also the introduction of new ways to transform the capt ...
Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...