Consortium 

 

IFP Energies nouvelles (coordinator)
 IFPEN  

IFPEN will bring its longstanding knowledge in the field of catalysis (from the preparation to the reactivity). Researchers involved are well known for their strong competences in molecular modeling (ab initio and semi-empirical levels) applied to complex catalytic systems and more particularly γ-alumina supports and γ-alumina supported active phases.
 
"Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage" C. Chizallet, P. Raybaud. Catal. Sci. Technol., 2014, 4, 2797. DOI: 10.1039/c3cy00965c

     
Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement – U. d'Evry Val d'Essonne – CNRS – UMR8587
 Lambe-Evry  

 

Team ‘Theory and Modelling’ from the LAMBE laboratory brings its internationally recognized expertise in AIMD simulations, in particular applied to liquid solvents and solid-liquid interfaces, and its expertise in theoretical anharmonic spectroscopy. Their theoretical approach was typically able to provide a rational interpretation of non-linear spectroscopy of the water/air interface and a rational interpretation of the interplay between interfacial liquid structure and surface acidities at the aqueous silica/water interface.
 
"The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties." M. Sulpizi, M-P. Gaigeot, M. Sprik. J. Chem. Theory Comput., 2012, 8, 1037. DOI: 10.1021/ct2007154

     
Institut de Recherche de Chimie Paris - Chimie ParisTech – UMR8247
 Chimie ParisTech    

IRCP has a long expertise in surface chemistry, both from theoretical and experimental approaches. 

DFT has been used for studies of molecules adsorption on metal and oxide surfaces, and is developed for oxide-water interfaces, especially on alumina surfaces. The team has an international recognition on studies of adsorption, both on the theoretical side, and for in situ spectroscopic methods (ATR-IR) which has been applied to determine the surface speciation on a broad ranges of adsorbates. More recently DFT has been used to help in interpretating experimental IR spectra and precise the adsorption mode of metal complexes on oxides.

 

“Infrared Study of (Poly)tungstate Ions in Solution and Sorbed into Layered Double Hydroxides: Vibrational Calculations and In Situ Analysis” J. Phys. Chem. C 2015, 119, 12356-12364. DOI: 10.1021/acs.jpcc.5b01578

     
Laboratoire de Réactivité de Surface – U. Pierre et Marie Curie – CNRS – UMR7197
 UPMC    

LRS has a strong expertise in the investigation of interfacial phenomena for catalysis with a strong emphasis on the oxide/solution interface through a well-recognized molecular approach. Current research directions address the issues related to the growing importance of heterogeneous catalysis in liquid phase: characterization of solid-liquid interfaces, impact of hydrophobicity/hydrophilicity, importance of diffusion processes, stability/leaching of the active phase and reactivity in liquid phase for biomass processing.

 

"A review of surface science approaches for the preparation of alumina-supported hydrotreating catalysts". C. Bara, E. Devers, M. Digne, A-F. Lamic-Humblot, G. Pirngruber, X. Carrier. ChemCatChem 2015, 21, 3422.

DOI: 10.1002/cctc.201500436

     
Institut Charles Gerhardt de Montpellier – Aggregates, Interfaces and Materials for Energy – CNRS UMR5253
ICG Montpellier  

 

The group ‘Interfacial properties: mechanisms and interactions’ at ICGM, has a long experience in studying interfacial phenomena at the Solid-Liquid Interface and applying isothermal calorimetry to evaluate surface properties of solids. Another particularity of the research methodology is related to the use of molecular probes at the various interfaces, together with their adsorption mechanisms, by combining thermodynamic and spectroscopic approaches.

 

“What are the main contributions to the total enthalpy of displacement accompanying divalent metal adsorption at the silica-electrolyte interface?” B. Prelot, S. Lantenois, M.-C. Charbonnel, F. Marchandeau, J.M. Douillard, J. Zajac. J. Coll. Interf. Sci., 2013, 396, 205. DOI: 10.1016/j.jcis.2012.12.049

     
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