Chapter 4: Solvation Effects in First-principles Calculations for Catalysis

This chapter is written to introduce computational chemists, physicists, engineers, and materials scientists at the start of their research experiences to solvation modeling. We wrote this to be a guide for how solvation ideally should be treated in computational catalysis applications, so that the right insights can be obtained for the right reasons. We provide an overview of how these different modeling strategies work and when and why they should be used. We show a side-by-side comparison of how results from these models compare when used for a specific application, CO₂ reduction in aqueous solution. We conclude with a summary and outlook of where we believe the field is going.