Publications associées à Réaction exergonique

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

Cluster Catalysis with Lattice Oxygen: Tracing Oxygen Transport from a Magnetite (001) Support onto Small Pt Clusters

Wolfgang Harbich, Giulia Elisabetta Pacchioni, Ke Zhang

Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. The present work aims at differentiating whether the reaction takes place at the cluster/support interface or on the cluster. To that purpose, we trace the ...

AMER CHEMICAL SOC2021

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

Lichen Bai

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

EPFL2021

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Dominique Bonvin, Diogo Filipe Mateus Rodrigues

For the investigation of complex reaction systems, it has been proposed to decouple the various rate processes using a linear time-invariant transformation that is constructed from knowledge of stoichiometry, reaction enthalpies, inlet compositions and tem ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Mechanistic study of the photo‐generation of hydrogen by decamethylruthenocene

Hubert Girault, Pekka Eero Peljo, Manuel Alejandro Méndez Agudelo, Heron Vrubel, Micheal Diarmaid Scanlon, Laurent Alexis Clément Vannay, Sunny Isaïe Maye, Lucie Josette Renée Rivier

Hydrogen evolution by decamethylruthenocene (Cp*2RuII) was studied in detail highlighting that metallocenes are capable of photo‐reducing hydrogen without the need of an additional sensitizer. Electrochemical, gas chromatographic and spectroscopic (UV/vis, ...

2019

Metal-Free Electrophilic Alkynylation of Sulfenate Anions with Ethynylbenziodoxolone Reagents

Jérôme Waser, Stefano Nicolai, Franck Le Vaillant, Alec Gagnebin, Stephanie Grace Elizabeth Amos

Alkynyl sulfoxides are important building blocks with a unique reactivity in organic chemistry, but only a few reliable methods have been reported to synthesize them. A novel route to access alkynyl sulfoxides is reported herein by using ethynyl benziodoxo ...

2019

Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni3Fe(211), and NiFe(112)

William Curtin, Michael Frederick Francis

Mechanical stress combined with alloying as controlled by CO dissociation is investigated for the control of methanation activity. CO dissociation over strained Ni(211), Ni3Fe(211), and NiFe(112) is investigated. A continuous 0.62 eV range of CO reaction e ...

Amer Chemical Soc2017

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

Wanda Andreoni, Fabio Pietrucci

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...

Iop Publishing Ltd2016

Iron oxide nanoparticles supported on activated carbon fibers catalyze chemoselective reduction of nitroarenes under mild conditions

Lioubov Kiwi, Oliver Anthony Beswick, Duncan Thomas Lindsay Alexander

Highly dispersed iron oxide (Fe2O3) nanoparticles (NPs) have been immobilized on structured supports of activated carbon fibers (ACF). Systematic catalyst characterizations suggest that ACF-based catalysts remain ultra-microporous after Fe2O3 NPs (similar ...

Elsevier Science Bv2015

Fine structuration of low-temperature co-fired ceramic (LTCC) microreactors

Paul Muralt, Albert Renken, Bo Jiang, Lioubov Kiwi, Thomas Maeder, Julien Haber

The development of microreactors that operate under harsh conditions is always of great interest for many applications. Here we present a microfabrication process based on low-temperature co-fired ceramic (LTCC) technology for producing microreactors which ...

Royal Society of Chemistry2015

Alkali Activation of AOD Stainless Steel Slag Under Steam Curing Conditions

Muhammad Salman, Ruben Anton Snellings

Crystalline argon oxygen decarburization slag, in powdery form, was investigated for its hydration potential by alkali activation and curing at 80 degrees C. Na-silicate and K-silicate of the same modulus were used as activators. Isothermal calorimetry at ...

Wiley-Blackwell2015

Borophosphonate Cages: Easily Accessible and Constitutionally Dynamic Heterocubane Scaffolds

Rosario Scopelliti, Kay Severin, Laure Menin, Konstantin Zhurov, Justus Tönnemann

A versatile and experimentally facile procedure for the synthesis of borophosphonate cages of the general formula [tBuPO3BR′]4 is described. The method involves heating of tert-butylphosphonic acid with a boronic acid in toluene to give borophosphonates in ...

Wiley-V C H Verlag Gmbh2012

Optimization of reaction calorimetry for monitoring chemical reactions in supercritical fluids

Charalampos Mantelis

The PhD thesis deals with the optimization of the reaction calorimetry technique to monitor chemical reactions in supercritical fluids. The aim is to develop this thermal analysis technique to monitor the heat released by a chemical reaction in a high pres ...

EPFL2008

“Sandwich Reactor” for Heterogeneous Catalytic Processes: N2O Decomposition as a Case Study

Albert Renken, Lioubov Kiwi, Bryan Bromley

A novel “sandwich” microreactor designed as a thin (∼ 300

\mu

m) porous plate of sintered metal fibers (SMF), sandwiched between metallic plates is reported. The SMF surface was coated by Fe-ZSM-5 thin film (< 2

\mu

m) rendering a catalyst highly active ...

2008

Structured fiber supports for ionic liquid-phase catalysis used in gas-phase continuous hydrogenation

Paul Joseph Dyson, Lioubov Kiwi, Gabor Laurenczy, Marina Ruta

Structured supported ionic liquid-phase (SSILP) catalysis is a new concept with the advantages of ionic liquids (ILs) used as solvents for homogeneous catalyst and the further benefits of structured heterogeneous catalysts. This is achieved by confining th ...

2007

How reliable are thermodynamic feasibility statements of biochemical pathways?

Urs von Stockar

The driving force for organo- or lithotrophic growth as well as for each step in the metabolic network is the Gibbs reaction energy. For each enzymic step it must be neg. Thermodn. contributes therefore to the in-silico description of living systems. It ma ...

2005