Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?

ABSTRACT: Incorporating solvent-adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. Microsolvation offers a trade-off between accuracy and computational expenses. Here, we dissect a method to swiftly outline the first solvation shell of species adsorbed on transition-metal surfaces and assess their corresponding solvation energy. Interestingly, dispersion corrections are generally not needed in the model, but caution is to be exercised when water-water and water-adsorbate interactions are of similar magnitude.

SUBMITTER: Romeo E 

PROVIDER: S-EPMC10241112 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature