Electric fields can dramatically influence the kinetics and thermodynamics of electrocatalytic reactions through solvent reorientation, changes in electronic structure, geometry changes of adsorbates, and changes in diffusion rates of reaction species and spectators. A better understanding of the interplay between the solvent rearrangement and electronic structure effects of the electric field will help to deconvolve these contributions and guide more systematic control of electric fields for optimizing chemical reactivity. In this talk I will examine the challenges and advantages of using a continuum description of the electrolyte for charged systems, and I will discuss our efforts to model the electric field near ions in solution and at well-characterized aqueous electrochemical interfaces including Pt(111) with adsorbed CO, and Ag(100).

Capturing the electric field effects on solvent structure and electronic structure at electrochemical interfaces

2019 Spring National Meeting

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