How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
Stephan N. Steinmann, Carine Michel
Abstract
High Resolution Image Download MS PowerPoint Slide Reactions at the water/solid interface are central to the development of sustainable processes, from biomass upgrading to photo- and electrocatalysis. To gain atomistic insight into these reactions, modeling approaches have been constantly improved over the past decade. Polarisable continuum models have considerably improved the description of charge separation and enabled a proper inclusion of the surface polarization in electrochemistry and photocatalysis. Microsolvation has been used to probe the impact of H-bonding at the water/catalyst interface, a key ingredient to explain observed solvent effects in liquid heterogeneous catalysis. Lastly, considerable efforts have been dedicated to reach a full atomistic description of the water/liquid interface, allowing the evaluation of activation energies of catalytic reactions and catalyst decomposition. In this Viewpoint, we illustrate advantages and limitations of current methods and provide perspectives.