Developing methods to model reactions at the solid/liquid interface

As detail here, I pioneered the use of microsolvation to rationalize solvent effect at the solid/liquid interface and then its combination with PCM to tackle the great challenge of modelling pH effects at the metal/water interface. I recently achieved a full-description of the hydrolysis mechanism of gamma-Al2O3 in water, using ab initio metadynamics. However, this expensive approach is not practicable to investigate a full-reaction network. Hence, I developped MMSolv with S. Steinmann. This is a much-cheaper approach which combines ab initio adsorption energies with solvation energies at the molecular mechanic (MM) level.[5] It necessitated the development of improved-quality force field for Pt/water interaction[6] to validate our hybrid approach against experimental data for the adsorption of aromatics at the Pt/water interface.[7] We are currently extending our force field to any metallic nanoparticle including alloys and to oxides.

References

  1. “Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models”
    S. N. Steinmann, P. Sautet, and C. Michel, Phys. Chem. Chem. Phys. 2016, 18, 31850.
  2. “Force Field for Water over Pt(111): Development, Assessment, and Comparison”
    S. N. Steinmann, R. Ferreira De Morais, A. Götz, P. Fleurat-Lessard, M. Ianuzzi, P. Sautet, C. Michel J. Chem. Theo. Comp. 2018, 14, 3238.
  3. “Solvation free energies and adsorption energies at the metal/water interface from hybrid quantum-mechanical/molecular mechanics simulations,”
    P. Clabaut, B. Schweitzer, A. W. Goetz, C. Michel and S. N. Steinmann (2020) J. Chem. Theo. Comp 2020, 16, 6539.