Recent progress on first-principles simulations of voltammograms

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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.

Original languageEnglish (US)
Pages (from-to)124-132
Number of pages9
JournalCurrent Opinion in Electrochemistry
StatePublished - Apr 2019

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Electrochemistry


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