Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent

Abstract

AbstractCondensed phase reactions have recently attracted increased interest, but principles for efficiently screening and designing catalyst materials through computations are lacking. In this study, we examine the applicability of energy correlations between adsorbed surface species, which have been instrumental in accelerating the computational design of catalyst materials in gas‐phase contexts, in various representations of a condensed phase reaction environment. We perform detailed density functional theory calculations of the adsorption of atomic and molecular species in the presence of various representations of solvent species. Our results show that the well‐known scaling in the gas phase context is preserved, with scaling slopes unaffected by the adsorbate‐liquid interactions. Moreover, these results hold when changing surface structure, solvent identity, and even in highly disordered environments. We envision the establishment of an energy scaling framework for condensed phase reactions to accelerate catalyst discovery and design in those contexts.