The structure and dynamics of electrolytes are important properties to be accounted for when optimizing devices. Focusing on the effects of the electrolyte on electrochemical processes requires a careful account of the complexity of the environment while maintaining a first-principles description of the electrified interface. The multiscale nature of the problem makes it difficult to produce computational results that can be reliably compared to experiments. To overcome some of these limitations, continuum models for the electrolyte can be adopted, allowing for the reduction of the complexity of the liquid environment while using a first-principles description of the electrochemical interface. Despite the statistical averaging assumption of these models, their inexpensive nature allows us to account for the effects of the electrolyte properties, such as dielectric screening and electrolyte concentration, on electro-catalytic activities. We introduce a new class of methods based on a planar averaged approximation and the Gouy-Chapman theory for electrochemical interfaces [1]. These methods exploit the analytic solution for the one-dimensional complex electrostatic problem, are computationally inexpensive, and are not affected by any imposed periodicity. We will cover the theory, implementation, and applications.<br/>

Modeling the effects of electrolyte properties using continuum approaches in first-principles simulations

2019 Spring National Meeting

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