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Microkinetic modeling is a widely used tool in the domain of heterogeneous catalysis to gain valuable insights about the fundamental surface kinetics, crucial to designing improved catalysts. The development of a microkinetic model is a multi‐step process that demands expertise, a wide variety of experimental techniques, substantial computational resources, and extensive time and effort. In light of these challenges, automation within catalysis research is becoming increasingly important to allow exploration of a broader range of catalytic systems in a shorter timeframe. To this extent, a variety of digital tools and software have been developed to accelerate the development of microkinetic models. This work aims to highlight a selection of these tools that address the various challenges confronting the researchers in this field. These tools address diverse aspects, from the efficient storage of research data that allows easy retrieval and reuse, to the establishment of automated workflows that harness state‐of‐the‐art numerical solvers and algorithms that reduce manual effort. Through the use of automation, these aim to expedite and streamline the development and validation of models for catalytic systems, thereby reducing errors and increasing efficiency. [ABSTRACT FROM AUTHOR]

Vanadium oxide (VOx‐Pd) nanotubes as well as VOx‐coated ZnO nanorods (ZnO@VOx‐Pd) and VOx‐coated, layered‐titania nanotubes (l‐TiO2@VOx‐Pd) are decorated with Pd nanoparticles and evaluated for selective catalytic reduction with hydrogen (H2‐SCR) for the first time. The nanostructures exhibit lengths of 300 to 700 nm, diameters of 20–100 nm and, in the case of the nanotubes, an inner tube diameter of about 10 nm. Pd nanoparticles (14±5 nm) are well‐dispersed over the respective nanorod/nanotube nanostructure. Structure and composition are characterized by SEM, TEM, EDXS with element mapping, XPS, FT‐IR, XRD, and sorption analysis. Thermal analysis indicates the nanostructures to be thermally stabile up to 350 °C (VOx), and 500 °C (ZnO@VOx, l‐TiO2@VOx). All catalysts are tested for their activity in regard of the selective catalytic reduction of NO with H2, revealing a significant impact of the catalyst support on both activity and selectivity. Specifically, l‐TiO2@VOx nanotubes show promising properties with an activity up to 70 % and a selectivity up to 80 % N2. [ABSTRACT FROM AUTHOR]

This manuscript reports a CO2 hydrogenation process in a catalytic laboratory‐scale packed‐bed reactor using an Fe/BZY15 (BaZr0.85Y0.15O3‐δ) catalyst to form hydrocarbons (e. g., CH4, C2+) at elevated pressure of 30 bar and temperatures in the range 270≤T≤375 °C. The effects of temperature, feed composition (i. e., CO2/H2 ratio, and residence time (i. e., Weight Hourly Space Velocity (WHSV) are studied to understand the relationship between CO2 conversion and carbon selectivity. Catalyst characterization elucidates the relationships between the catalyst structure, surface adsorbates, and reaction pathways. Thermodynamic analyses guide the experimental conditions and assist in interpreting results. While the feed composition and temperature influence the product distribution, the results suggest that the higher‐carbon (C2+) selectivity and yield depend strongly on residence time. The results suggest that the CO2 hydrogenation reaction pathway is similar to Fischer–Tropsch (FT) synthesis. The reaction begins with CO2 activation to form CO, followed by chain‐growth reactions similar to the FT process. The CO2 activation depends on the redox activity of the catalyst. However, the carbon chain growth depends primarily on the residence time. as is the case for the FT synthesis, high residence time (on the orders of hours) is required to achieve high C2+ yield. [ABSTRACT FROM AUTHOR]

Bifunctional basic‐metallic catalysts proved to be efficient for the selective hydrogenation of CO2 to methanol. The activity of these catalysts depends on the cooperative interaction between the amine groups and metallic sites, which is a function of amine group density, Pd particle perimeter length and the geometric properties of support pores. The pore width has the highest effect on the activity, increasing the methanol yield by about half an order of magnitude. Confining the space leads to a three‐dimensional utilization of the available metal surface sites compared to a two‐dimensional distribution of the bifunctional sites in larger pores, where the metal particle diameter is the decisive factor for the catalytic properties. [ABSTRACT FROM AUTHOR]

Abstract: The oxidation state of the active metal is an important factor for catalyst stability under dry and steam reforming conditions. This work explores the correlation of the oxidation state of the active metal with the coking behavior of alumina‐supported cobalt and nickel catalysts from a thermodynamic point of view. To this end, the thermodynamics of the oxidation of Co/γ‐Al2O3 and Ni/γ‐Al2O3 were investigated by using calculations at both standard and technical reforming conditions. It is shown that oxidation of nickel by water or CO2 cannot occur spontaneously under reforming conditions regardless of participation of the alumina support material because of the positive Gibbs reaction energies. Cobalt, in contrast, is more easily oxidized and may form CoAl2O4 through interaction with the support. This phase may react with surface carbon to regenerate the catalyst after carbon formation through thermal cracking of methane. A Mars–van Krevelen type reaction scheme is proposed to explain the higher coking resistance of cobalt compared to nickel. [ABSTRACT FROM AUTHOR]

A multi-step surface reaction mechanism for partial oxidation and steam reforming of propane over Rh/Al2O3 catalysts is presented. The mechanism is also applicable to model reactions of the subsystems H2/CO/H2O/CO2/O2/CH4. A stagnation-flow reactor with a catalytically coated disk is used to determine the surface reaction rate and spatial concentration profiles on top of the catalytic plate using a micro-probe sampling technique. The reactor configuration facilitates one-dimensional modeling of coupled diffusive and convective transport within the gas-phase boundary layer coupled with detailed heterogeneous chemistry models of the zero-dimensional surface. The reaction system is studied at varying inlet concentrations and temperatures. The established reaction kinetics are furthermore tested by simulation of autothermal reforming of propane in an annular reactor previously described by Pagani. [ABSTRACT FROM AUTHOR]