Predicting Condensed-Phase Energy Scaling Relations for Crotonaldehyde Hydrogenation on Transition Metal Surfaces

Catalyst design can be accelerated by leveraging scaling relationships between the energies of complex adsorbates and computationally inexpensive adatoms or molecules. The particularly high computational cost for modeling catalyst interfaces with a condensed phase underscores the need to establish correlations for rational catalyst design in complex environments. In this study, we identify linear scaling relations between computationally expensive energies of organic species adsorbed at solid–liquid interfaces and relatively inexpensive energies of adatoms adsorbed at solid–gas interfaces. These relationships are derived in the context of crotonaldehyde hydrogenation on the (111) and (100) facets of seven transition metals, demonstrating the applicability of energy scaling in predicting reaction energetics for complex adsorbates in condensed-phase contexts.