Modeling the cyclic voltammetry of single-crystal electrodes requires knowledge of the fundamental interactions of adsorbates on electrode surfaces. First-principles quantum-chemical (DFT) calculations can assess these interactions, and statistical mechanical techniques can average these interactions appropriately to calculate macroscopic responses. In this talk, I will illustrate how computational chemistry can be employed to model the voltammetry of a variety of electrochemical interfaces, and I will discuss what we can learn from comparing and matching these simulations to experiments.

Computational chemistry for understanding and simulating single-crystal voltammetry

2019 Spring National Meeting

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