Themed collection Reaction mechanisms in catalysis

A combination of powerful computational and experimental techniques is revealing the mechanistic details of key catalytic reactions.

Heterogeneous catalysis lies at the heart of the chemical and fuel manufacturing industries and hence is a cornerstone of many economies.

Understanding the surface stability of perovskite oxides under OER operating conditions is crucial for the atomistic design of electrocatalysts for electrochemical water-splitting.

We investigate the mechanism behind the high catalytic activities achieved when combining heterogeneous catalysts and direct current electric fields even under mild conditions (<500 K) with relatively low electrical energy consumption.

The hydroformylation of 1-hexene with 12 bar of 1 : 1 H₂/CO in the presence of the catalytic system [Rh(acac)(CO)₂]/PPh₃ was successfully studied by real-time multinuclear high-resolution FlowNMR spectroscopy at 50 °C.

Spatially resolved kinetic data of gallium–platinum SCALMS was captured while elucidating the effect of carrier material on coke formation.

The greigite Fe₃S₄{111} surface catalyses the CO₂ conversion into acetic acid (CH₃–COOH) via a glyoxylic acid (CHO–COOH) intermediate.

Hydroxymethyl radicals deprotonate over MgO(100) and can disproportionate to methanol and formaldehyde; DFT calculated pathway matched to experimental product analysis.

The interaction of CO with an attapulgite-supported, KCl modified CuCl₂ catalyst is investigated via a series of micro-reactor measurements.

The single particle hydrogenation of methylene blue over a Pd/SiO₂ catalyst was monitored in a droplet-microreactor, using red/green/blue optical microscopy.

We study a carbon-supported palladium-based catalyst during the hydrogenation of ethylene to ethane in a wide range of partial pressures of ethylene and hydrogen.

We propose a simple method for in situ capturing of nanoparticles with carbon-coated grids directly from reaction mixtures.

Ammonia synthesis rates are independent of H₂ : N₂ stoichiometry for H₂ : N₂ > 0.5 over the Co₃Mo₃N catalyst. Only strongly adsorbed hydrogen is involved in the reaction. Its coverage is independent of hydrogen pressure for H₂ : N₂ > 0.5.

We report a catalyst with the highest selectivity toward pairwise hydrogen addition of 7% among supported metal catalysts, found as a result of variation of Rh/TiO₂ catalyst preparation procedures.

The effect of different calcination protocols on the performance of a Na–Mn–W/SiO₂ catalyst is studied with laboratory and synchrotron X-ray based characterisation techniques.

This article presents an investigation of the role of dopant in manganese nitride, a two-stage reagent for ammonia synthesis, by a combination of theoretical and in situ experimental investigations.

The mechanism of the low-temperature water–gas shift (LT-WGS) reaction over Au/CeO₂ catalysts with different ceria terminations, i.e., (111), (110), and (100) facets, was investigated.

Using model reactions and employing a well-trained Bayesian error estimation functional with van der Waals correlation, we estimate the error of DFT calculation results statistically, and therefore predict the reliability of the hydrogenation mechanisms identified.

The gas-induced structure reconstruction of metal/alloy evolves like a volcano curve in response to temperature or gas pressure.

Density functional theory and kinetic Monte Carlo simulation elucidate the complex pathways of methanol oxidation, as well as the role of different oxygenates in this chemistry, which is important in the valorisation of biomass.

The required tandem functionality between FeNi species and a reducible oxidic carrier in the CO₂-ODH is demonstrated.

A novel multiscale model to elucidate the mechanism of the oxygen evolution reaction at the hematite–water interface.

The involvement of water in the selective oxidation of MAL to MAA over a pure Keggin-type H₃PMoO₁₂O₄₀ catalyst was investigated using an in situ DRIFTS reactor coupled with a mass spectrometer for the first time to elucidate the reaction pathway associated with water.

An alternative reaction mechanism combined with preferential perpendicular adsorption make non-noble metals chemoselective catalysts for nitroarene hydrogenation.