Related papers: Thickness-dependent catalytic activity of hydrogen…
The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…
Ti$_3$C$_2$T$_x$ is a leading compound within the MXenes family and can find host in widespread applications. It is synthesized by selectively etching layers from the Ti$_3$AlC$_2$ precursor, and this process typically introduces surface…
Recently two-dimensional (2D) transition metal carbides and nitrides (MXenes) have gained significant attention in electronics and electrochemical energy conversion and storage devices where the heat production significantly affects the…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
Superconductivity of transition metal dichalcogenide $1T$-TiTe$_2$ under high pressure was investigated by the first-principles calculations. Our results show that the superconductivity of $1T$-TiTe$_2$ exhibits very different behavior…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Janus type Water-Splitting Catalysts have attracted highest attention as a tool of choice for solar to fuel conversion. AISI Ni 42 steel was upon harsh anodization converted in a bifunctional electrocatalyst. Oxygen evolution reaction-…
One of the most explored MXenes is Ti3C2Tx, where Tx is designated to inherently form termination species. Among many applications, Ti3C2Tx is a promising material for energy storage, energy conversion, and CO2-capturing devices. However,…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
The exploration of advanced CO-free catalysts and clarifying the ambiguous kinetic origins and governing factors would undoubtedly open up opportunities to overcome the sluggish kinetics of methanol electrooxidation and promote the…
Surface terminations for 2D MXene have dramatic impacts on physicochemical properties. The commonly etching methods usually introduce -F surface termination or metallic into MXene. Here, we present a new molten salt assisted electrochemical…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
In the present work we show, how a high pressure hydrogenation of commercial anatase or anatase/rutile powder can create a photocatalyst for hydrogen evolution that is highly effective and stable without the need of any additional…
A metal oxide support and a catalytically active metal are the two main ingredients for complex catalysts used in heterogeneous catalysis. The gas environment can change the catalyst during the reaction, modifying its structural and…
Defined substoichiometric titanium oxides (Ti$_x$O$_{2x-1}$ with $3 < x < 10$) called Magneli phases have been investigated mostly for their unusual high conductivity and metal-like behavior. In photocatalysis, Magneli phase containing…