Understanding the role of near-surface solvent in electrochemical adsorption and electrocatalysis with theory and experiment

摘要: 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 …