The first-principle modeling of heterogeneous catalysts is a revolutionarily approach, as the electronic structure of a catalyst is closely related to its reactivity on the surface with reactant molecules. In the past, detailed reaction mechanisms co...
Water, which is an intrinsic part of the exhaust gas of combustion engines, strongly inhibits the methane oxidation reaction over palladium oxide-based catalysts under lean conditions and leads to severe catalyst deactivation. In this combined experi...
The development of microkinetic models allows gaining an understanding of fundamental catalyst surface phenomena in terms of elementary reaction steps without a priori defining a rate-determining step, yielding more meaningful and physically reliable...
The experimentally determined temperature programmed desorption profile of CO from Fe(100) is characterized by four maxima, i.e., α1-CO, α2-CO, α3-CO, and β-CO (see e.g., Moon et al., Surf. Sci. 1985, 163, 215). The CO-TPD prof...
The rapid and reliable diagnosis of anaerobic bacteria constitutes one of the key procedures in clinical microbiology. Automatic jar gassing systems are commonly used laboratory instruments for this purpose. The most critical factors affecting the cu...
Activity of ammonia synthesis catalyst in the Haber-Bosch process is studied for the case of feeding the process with intermittent and impurity containing hydrogen stream from water electrolysis. Hydrogen deficiency due to low availability of renewab...
The increasing demand for lower olefins requires new production routes besides steam cracking and fluid catalytic cracking (FCC). Furthermore, less energy consumption, more flexibility in feed and a higher influence on the product distribution are ne...
Amyloid fibrils are thought to grow by a two-step dock-lock mechanism. However, previous simulations of fibril formation (i) overlook the bi-molecular nature of the docking step and obtain rates with first-order units, or (ii) superimpose the docked...
As transportation continues to increase world-wide, there is a need for more efficient utilization of fossil fuel. One possibility is direct conversion of the solution gas bi-product CH
Production of butadiene from biomass-based tetrahydrofuran (THF) is explored as an alternative to the existing petroleum-based processes. Metal oxide catalysts have been shown to exhibit varying product selectivities when reacted with THF. Among thos...
Conversion of waste lignocellulosic (LC) biomass, a widely-available low-cost feedstock, into value-added biobased chemicals (and biofuels) has been gaining much attention recently. Therefore, the present lignin valorisation study was aimed at develo...
The present work theoretically investigated propane oxidation dehydrogenation by utilizing N2O as an oxidant (N2O-ODHP) over Cu-BEA with three different types of active site, including monomeric Cu ([Cu]+), dimeric Cu ([Cu−Cu]2+), and distant m...
Non-catalytic partial oxidation (POX) of natural gas is gaining importance in low-carbon energy systems for methane conversion to acetylene, syngas, and olefins. However, uncontrolled polycyclic aromatic hydrocarbons (PAHs) and soot formation remain...
A promising production route for a high-quality base stock for lubricants is the oligomerization of high molecular-weight olefins in a high energy efficiency system. Oligomerization of 1-decene (C10) was conducted in a microwave-assisted system over...
The intrinsic mechanism of Ni-catalyzed methanol steam reforming (MSR) is examined by considering 54 elementary reaction steps involved in MSR over Ni(111). Density functional theory computations and transition state theory analyses are performed on...
Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of re...
Catalytic hydrogenation presents a promising approach for converting CO2 into valuable chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have emerged as key contributors, particularly in driving the reverse water–...
N2 fixation into NH3 is one of the main processes in the chemical industry. Plasma catalysis is among the environmentally friendly alternatives to the industrial energy-intensive Haber-Bosch process. However, many questions remain open, such as the a...
In a world of fast technological advancements, it is increasingly important to see how hydrocracking applications can benefit from and adapt to digitalization. A review of hydrocracking processes from the perspective of modeling and characterization...
The two first surface elementary steps of a gas/solid catalytic reaction are the adsorption/desorption at least one of the reactants leading to its adsorption equilibrium which can be or not disturbed by the others surface elementary steps leading to...
In the last decades, the selective liquid phase oxidation of alcohols to the corresponding carbonyl compounds has been a subject of growing interest. Research has focused on green methods that use “clean” oxidants such as O2 in combinatio...
The catalytic removal of C2H2 by Cu2O was studied by investigating the adsorption and partial oxidation mechanism of C2H2 on both perfect (stoichiometric) and CuCUS-defective Cu2O (111) surface models using density functional theory calculations. The...
A novel methodology is presented for more comprehensive catalyst development by maximizing the acquired information rather than relying on statistical methods or tedious, elaborate experimental testing. Two dedicated high-throughput kinetics (HTK) se...
The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumpt...
The pore architecture and textural properties of heterogeneous catalysts affect their intrinsic and extrinsic kinetics, selectivity, and resistance to deactivation. Modelling allows the cheaper and quicker design of new catalyst products, and the opt...
The concept of liquid metal membranes for hydrogen separation, based on gallium or indium, was recently introduced as an alternative to conventional palladium-based membranes. The potential of this class of gas separation materials was mainly attribu...
Comparative studies over micro-/mesoporous Cu-containing zeolites ZSM-5 prepared by top-down treatment involving NaOH, TPAOH or mixture of NaOH/TPAOH (tetrapropylammonium hydroxide) were conducted. The results of the catalytic data revealed the highe...
The concept of the rate determining step, i.e., the step having the strongest influence on the reaction rate or even being the only one present in the rate equation, is often used in heterogeneous catalytic reactions. The utilization of this concept...
Methane is the central component of natural gas, which is globally one of the most abundant feedstocks. Due to its strong C–H bond, methane activation is difficult, and its conversion into value-added chemicals and fuels has therefore been the...
Barite (Ba[SO4]) is one of the promising candidates for sequestration of radioactive waste. Barite can incorporate radium (Ra) and form ideal solid solutions, i.e., (Ba,Ra)[SO4]. Together with isostructural celestite (Sr[SO4]), ternary solid solution...
Partial hydrogenation of benzene is the main approach to cyclohexene synthesis in industry. Here, the reaction mechanisms of benzene hydrogenation on Pd-Zn bimetallic catalysts were studied using density functional theory, with the aim of understandi...
Rational catalyst design for biomass valorization often relies on static descriptors, although water, hydrogen, electric potential, concentrated oxygenates, and reactive intermediates can reorganize catalytic interfaces during turnover. This review d...
The advancement of plasma technology is intricately linked with the utilization of computational fluid dynamics (CFD) models, which play a pivotal role in the design and optimization of industrial-scale plasma reactors. This comprehensive compilation...
The pyrolysis of polypropylene (PP) microplastics offers a potential route to convert plastic waste into fuel-range hydrocarbon mixtures and chemical feedstocks. However, the elementary radical pathways underlying the formation of medium-chain hydroc...
Solar-driven CO2 reduction requires a photocatalyst to integrate light harvesting, exciton dissociation, long-range charge transport, CO2 adsorption and activation, and multielectron proton-coupled electron transfer within a single structural platfor...