Research strategy 

The SLIMCAT project proposes a multidisciplinary and bottom-up approach combining cutting-edge experiments and state of the art theoretical techniques, based on the expertise of 4 recognized academic laboratories (IRCP, ICGM, LRS, LAMBE) and a state-owned industrial and commercial establishment (“EPIC” in French), IFP Energies nouvelles (coordinator). SLIMCAT involves researchers from various disciplines: solution chemistry, solid state chemistry, theoretical and computational chemistry, analytical chemistry and catalysis. Some members (IFPEN, LRS and IRCP) of this multidisciplinary team have specific skills and expertise that enable us to tackle various key scientific questions related to SLI phenomena.

 

Computational chemistry (AIMD) brought by IFPEN, IRCP and LAMBE will be the first key component of our project, aiming at providing a rational guide for the molecular scale’s understanding of SLI and delivering quantitative molecular scale descriptors for the interactions between alumina supports (α- and  γ-aluminas), oxygenated organic molecules and metallic precursors. The second crucial component brought by LRS and ICGM will rely on cutting edge experimental spectroscopy/microscopy techniques (SHG, AFM, EXAFS…) applied on model surfaces (α-alumina wafer) which will help us to identify atomic scale descriptors. The third component is the use of complementary spectroscopy techniques (ATR-IR at IRCP, UV-vis at LRS) and calorimetry measurements at ICGM applicable to powder systems (such as γ-alumina) in order to bring relevant insights for industrial catalysis.

 

AIMD simulation
AIMD simulation of the  γ-alumina-water interface (a), adsorption of acetic acid (b) and Co(II) on γ-alumina (c)

 

The synergy between experimental approaches and theoretical ones should bring rational interpretations and unprecedented insights. For instance, it is planned to make a systematic parallel between numerous properties:

  • pKa evaluated through SHG, Streaming Potential experiments and AIMD simulations
  • spectroscopy experiments (ATR-IR, UV-vis) and theoretical analysis of the adsorption modes (cobalt and oxygenated organic molecules),
  • direct calorimetric calorimetric measurements and theoretical calculations of adsorption enthalpies,
  • EXAFS and AIMD local structures for the Co coordination sphere at the SLI,
  • UV-vis analysis and theoretical simulation of optical absorption spectrum

 

Thanks to the expertise of the partners highlighted in the state of the art, we are confident that we will be able to bring new insights on the SLI chemical phenomena taking place in catalyst preparations and aqueous phase reactions involving alumina supports.

 

The project contains 3 work packages (WP) combining challenging experimental and theoretical achievements. WP1 is devoted to a surface-science approach in aqueous solution (interaction of monocrystalline α-alumina with organic additives and/or Co precursors). WP2 focuses on the experimental and theoretical studies of SLI of γ-alumina supported cobalt catalysts including the effects of relevant preparation parameters. WP3 investigates the implications for the dried catalysts for samples prepared in WP1 and WP2. A fourth WP4 is dedicated to the dissemination of results and the organization of an international scientific workshop on the topic of molecular aspects of solid-liquid interfaces.

 

Link between the hydroxyl groups

Link between the hydroxyl groups of γ-alumina (left) and α-alumina (right).

 |  Mentions légales © 2017 IFP Energies nouvelles