Application of QSAR approaches in Catalysis, Material engineering for CO2 separations

Screening strategies and associated informatics methods are project depending. For example, distinct approaches shall be implemented for discovery and optimization programs. Screening methods depend obviously on the Chemistry and on le level of scientific maturity of the concerned field. When the actual relevant parameters are not known massive screening is usually applied. In contrast when the maturity is high, the screening strategy is knowledge based and in turn relatively focused. QSAR approaches in heterogeneous Catalysis will be presented and discussed.

The current amine-based technology to capture CO2 is quite energy intensive (4GJ/t CO2). In addition its high operational cost limits strongly its application for intermediate and small scale units. Very intensive R&D efforts focus on alternative solutions to capture CO2 from flue gases. Zeolites such as classical NaX are very CO2 selective. However, their regeneration toward CO2 is energy intensive. We will present a comparison between standard zeolites and original MOFs in the frame of the ACACIA (ANR CO2). The comparison will be based on quantitative criteria for a TSA process. With respect to the design of porous adsorbent we will show the effect of pore sizes and framework polarity on adsorption properties. Finally, the zeolithe and MOF were both synthesized as membranes. The evaluation of both membranes were carried out in model conditions.

Université Lyon 1, IRCELYON, Institut de Recherches sur la Catalyse et l’Environnement de Lyon, UMR CNRS 5256, avenue Albert Einstein 2, 69626 Villeurbanne, France.