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Themed collection Reaction mechanisms in catalysis

22 items
Paper

Visualization of catalyst dynamics and development of a practical procedure to study complex “cocktail”-type catalytic systems

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

Graphical abstract: Visualization of catalyst dynamics and development of a practical procedure to study complex “cocktail”-type catalytic systems
From the themed collection: Reaction mechanisms in catalysis
Open Access Paper

Capturing spatially resolved kinetic data and coking of Ga–Pt supported catalytically active liquid metal solutions during propane dehydrogenation in situ

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

Graphical abstract: Capturing spatially resolved kinetic data and coking of Ga–Pt supported catalytically active liquid metal solutions during propane dehydrogenation in situ
From the themed collection: Reaction mechanisms in catalysis
Open Access Paper

Single catalyst particle diagnostics in a microreactor for performing multiphase hydrogenation reactions

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

Graphical abstract: Single catalyst particle diagnostics in a microreactor for performing multiphase hydrogenation reactions
From the themed collection: Reaction mechanisms in catalysis
Paper

The effect of H2 : N2 ratio on the NH3 synthesis rate and on process economics over the Co3Mo3N catalyst

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.

Graphical abstract: The effect of H2 : N2 ratio on the NH3 synthesis rate and on process economics over the Co3Mo3N catalyst
From the themed collection: Reaction mechanisms in catalysis
Paper

Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces

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.

Graphical abstract: Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces
From the themed collection: Reaction mechanisms in catalysis
Paper

Hydrogenation of ethylene over palladium: evolution of the catalyst structure by operando synchrotron-based techniques

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.

Graphical abstract: Hydrogenation of ethylene over palladium: evolution of the catalyst structure by operando synchrotron-based techniques
From the themed collection: Reaction mechanisms in catalysis
Paper

A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol

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

Graphical abstract: A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol
From the themed collection: Reaction mechanisms in catalysis
Paper

Hydrogenation of substituted nitroaromatics on non-noble metal catalysts: mechanistic insights to improve selectivity

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

Graphical abstract: Hydrogenation of substituted nitroaromatics on non-noble metal catalysts: mechanistic insights to improve selectivity
From the themed collection: Reaction mechanisms in catalysis
Open Access Paper

The interaction of CO with a copper(II) chloride oxy-chlorination catalyst

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

Graphical abstract: The interaction of CO with a copper(ii) chloride oxy-chlorination catalyst
From the themed collection: Reaction mechanisms in catalysis
Open Access Paper

Effect of thermal treatment on the stability of Na–Mn–W/SiO2 catalyst for the oxidative coupling of methane

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.

Graphical abstract: Effect of thermal treatment on the stability of Na–Mn–W/SiO2 catalyst for the oxidative coupling of methane
From the themed collection: Reaction mechanisms in catalysis
Open Access Paper

The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)

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.

Graphical abstract: The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)
From the themed collection: Reaction mechanisms in catalysis
Paper

Reaction mechanism of low-temperature catalysis by surface protonics in an electric field

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.

Graphical abstract: Reaction mechanism of low-temperature catalysis by surface protonics in an electric field
From the themed collection: Reaction mechanisms in catalysis
Paper

Insight into the mechanism of the water–gas shift reaction over Au/CeO2 catalysts using combined operando spectroscopies

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.

Graphical abstract: Insight into the mechanism of the water–gas shift reaction over Au/CeO2 catalysts using combined operando spectroscopies
From the themed collection: Reaction mechanisms in catalysis
Paper

Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?

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

Graphical abstract: Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?
From the themed collection: Reaction mechanisms in catalysis
Paper

Supported FexNiy catalysts for the co-activation of CO2 and small alkanes

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

Graphical abstract: Supported FexNiy catalysts for the co-activation of CO2 and small alkanes
From the themed collection: Reaction mechanisms in catalysis
Accepted Manuscript - Paper

Surface stability of perovskite oxides under OER operating conditions: A first principles approach

From the themed collection: Reaction mechanisms in catalysis
Open Access Accepted Manuscript - Paper

Multi-Nuclear, High-pressure, Operando FlowNMR Spectroscopic Study of Rh/PPh3 - Catalysed Hydroformylation of 1-Hexene

From the themed collection: Reaction mechanisms in catalysis
Accepted Manuscript - Paper

CO2 reduction to acetic acid on the greigite Fe3S4{111} surface

From the themed collection: Reaction mechanisms in catalysis
Accepted Manuscript - Paper

Mechanistic in situ investigation of heterogeneous hydrogenation over Rh/TiO2 catalysts: selectivity, pairwise route, catalyst nature

From the themed collection: Reaction mechanisms in catalysis
Open Access Accepted Manuscript - Paper

Combination of theoretical and in-situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis

From the themed collection: Reaction mechanisms in catalysis
Accepted Manuscript - Paper

A Multiscale Modelling Approach to Elucidate the Mechanism of the Oxygen Evolution Reaction at the Hematite-Water Interface

From the themed collection: Reaction mechanisms in catalysis
Accepted Manuscript - Paper

Elucidating the role of H2O in promoting the formation of methacrylic acid during the oxidation of methacrolein over heteropolyacid compounds

From the themed collection: Reaction mechanisms in catalysis
22 items

About this collection

We are delighted to share with you a selection of the papers associated with a Faraday Discussion on Reaction mechanisms in catalysis. More information about the related event may be found here: http://rsc.li/catalysis-fd2020. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the live discussions will be published after the event.

Heterogeneous catalysis is a core area of contemporary physical chemistry posing major fundamental and conceptual challenges. Catalysis lies at the heart of the chemical industry - an immensely successful and important part of the overall UK economy, and catalysis plays a crucial part in the production of 80% of all manufactured goods. Catalysis is a major theme in chemical sciences and engineering that underlies much of the key research and teaching in these subjects.

The reaction mechanisms of many commercial processes although successfully operated, are still a matter of debate and controversy, e.g. methanol synthesis and Fischer Tropsch catalysts. Hence there is now the opportunity to focus a Faraday Discussion concerning key aspects of reaction mechanism studies and how this can drive rational design of catalysts.

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