Recent progress on first-principles simulations of voltammograms

In this review article, we provide a brief summary of recent models and applications using first-principles methods to simulate cyclic voltammograms and linear sweep voltammograms. Electrochemical processes considered include hydrogen/hydroxyl adsorption, higher order anion adsorption, and electrocatalytic reactions. Reasonable agreement between experiment and theory is achieved in most systems, and we discuss approximations used and routes for improving the predictive power and accuracy of simulated voltammograms.