Publications associées à Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Publications associées (11)

Heterogeneous catalysts derived from metal-NHC precursors

Biomass, especially lignin, is an attractive potential source for chemicals and fuels currently derived from petroleum. The valorisation of lignin is challenging due to its complex structure and the harsh conditions required for depolymerisation. Sub-nanom ...

EPFL2025

Platinum-Catalyzed Isomerization of Cyclopropenes to 1,3-Dienes

Jérôme Waser, Vladyslav Smyrnov

Herein we report a platinum-catalyzed isomerization of cyclopropenes to 1,3-dienes. Diverse dienylated alcohols were obtained in 42-98 % yield. The synthetic potential of the products was demonstrated by their use in Diels-Alder cycloadditions with various ...

Wiley-VHCA AG2024

Emission reduction by targeted transient operations in three-way catalysts for heavy-duty natural gas applications

Moyu Wang

To curb the severe effects of climate change, our society needs to radically reduce its CO2 footprint. For the heavy-duty sector, where electrification is difficult, alternative fuels can be the solution. Methane-fueled engines have lower energy-specific C ...

EPFL2022

Restructuring Ni/Al2O3 by addition of Ga to shift product selectivity in CO2 hydrogenation: The role of hydroxyl groups

Jeremy Luterbacher, Oliver Kröcher, Mounir Driss Mensi, Alimohammad Bahmanpour, Louisa Marie Savereide

Ni/Al2O3 is an active catalysts for CO2 hydrogenation to both CH4 and CO. By doping with Ga, we succeeded in shifting the selectivity of these catalysts almost completely toward CO. In-situ IR spectroscopy studies showed that the catalyst activity is direc ...

2022

The Genesis of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon, Michael Markus Busch

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

American Chemical Society2021

Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Klaus Kern, Stephan Rauschenbach, Sabine Abb, Sven Alexander Szilagyi, Hannah Julia Ochner

Atomic design of a 2D-material such as graphene can be substantially influenced by etching, deliberately induced in a transmission electron microscope. It is achieved primarily by overcoming the threshold energy for defect formation by controlling the kine ...

WILEY-V C H VERLAG GMBH2021

Intermolecular Pd(0)-Catalyzed Atropo-enantioselective C-H Arylation of Heteroarenes and Other Investigations into the Enantioselective Activation of Challenging C(sp3)-H Bonds

Qui-Hien Nguyen

The direct construction of stereogenic axes by enantioselective C-H arylation has been regarded as a very challenging transformation. Very few examples have been reported, despite the indisputable straight-forwardness of the methodology. This is due to the ...

EPFL2021

Base-Free Transfer Hydrogenation with an Ionic-Liquid-Supported Ruthenium eta(6)-Arene Bis(pyrazolyl)methane Catalyst

Francisco Sepulveda, Paul Joseph Dyson, Andrew Douglas Phillips

Ruthenium complexes of the type [RuCl(eta(6)-arene)-(NN)]X (X = BF4 or BPh4) featuring an eta(6)-arene ligand modified with an imidazolium ring and incorporating the bis(azo) chelating (NN) ligands 2-hydroxyphenylbis(3,5-dimethylpyrazol-1-yl) methane or 2- ...

Wiley-Blackwell2017

Preparation of Magnetic Tubular Nanoreactors for Highly Efficient Catalysis

Shuliang Yang, Li Peng

We report an efficient and controllable route to prepare magnetic tubular nanoreactors composed of a mesoporous SiO2 shell with iron-noble metal nanoparticles inside. The key of this method is to design and fabricate Fe nanoparticles encapsulated in a meso ...

Wiley-V C H Verlag Gmbh2016

Characterization of surface functional groups present on laboratory-generated and ambient aerosol particles by means of heterogeneous titration reactions

Michel Rossi

A Knudsen flow reactor has been used to quantify surface functional groups on aerosols collected in the field. This technique is based on a heterogeneous titration reaction between a probe gas and a specific functional group on the particle surface. In the ...

2009

Monodispersed Pd-nanoparticles on carbon fiber fabrics as structured catalyst for selective hydrogenation

Albert Renken, Lioubov Kiwi

Monodispersed Pd-nanoparticles (similar to 8nm) prepared via a modified microemulsion method were deposited on active carbon fibers (ACF) fabrics and studied in a semi-batch 1-hexyne liquid-phase hydrogenation. The catalyst Pd(0.45 wt%)/ACF demonstrated > ...

Elsevier2007