Abstract
Predictive (electro)catalyst and electrode design requires a quantitative understanding of the effect of solvent close to the catalyst or electrode surface. Complicating a fundamental understanding of this “near-surface” solvent is that while solvent behavior in “bulk” solution far from a surface is fairly well understood, evidence from both experiment and theory suggests the behavior of many solvents close to a surface is different from that of the solvent far away. In this perspective, we will review how ab initio computational modeling can be directly compared to detailed experimental measurements to quantitatively understand the effects of this near-surface solvent. From this quantitative comparison, the various approximations which have been developed to treat the behavior of near-surface solvent can be benchmarked and rules for their use or improved modeling methodologies can be developed.
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