Publications associées à Mécanisme réactionnel

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Ksenia Briling, Puck Elisabeth van Gerwen, Yannick Calvino Alonso, Malte Martin Franke

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Sophia Haussener, Etienne Boutin

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

2024

Organ-specific biotransformation in salmonids: Insight into intrinsic enzyme activity and biotransformation of three micropollutants

Kristin Schirmer, Juliane Hollender

Aquatic ecosystems continue to be threatened by chemical pollution. To what extent organisms are able to cope with chemical exposure depends on their ability to display mechanisms of defense across different organs. Among these mechanisms, biotransformatio ...

Elsevier2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Harald Brune, Hao Yin, Wei Fang

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Amer Chemical Soc2024

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Johannes Klett

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

EPFL2024

The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Filippo Buttignol

Iron-exchanged zeolites are industrial heterogeneous catalysts deployed to remediate anthropogenic emissions of both nitrous oxide (N2O) and nitrogen oxides (NOx = NO + NO2). Despite the extensive scientific attention received, limited knowledge is availab ...

EPFL2024

The molecular scale mechanism of deposition ice nucleation on silver iodide

Athanasios Nenes, Mária Lbadaoui-Darvas, André Welti

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Royal Soc Chemistry2024

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Karl-Heinz Ernst, Christian Wäckerlin

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Wiley-VCH Verlag GmbH2024

Self-catalysed frontal polymerisation enables fast and low-energy processing of fibre reinforced polymer composites

Véronique Michaud, Jacobus Gerardus Rudolph Staal, Baris Çaglar

Frontal polymerisation has the potential to bring unprecedented reductions in energy demand and process time to produce fibre reinforced polymer composites. Production of epoxy-based fibre reinforced polymer parts with high fibre volume content, commonly e ...

2024