How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

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