Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 29, Pages 15068-15106Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01572j
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Funding
- Australian Research Council Centre of Excellence for Electromaterials Science
- ARC Future Fellowship
- U.S. Army Research Laboratory [W911NF09-100377]
- U.S. Department of Energy, Office of Basic Energy Sciences under SciDAC [DE-SC0008666]
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This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include various computational protocols that combine quantum mechanical electronic structure methods (such as density functional theory) with implicit-solvent models, explicit-solvent protocols that employ Monte Carlo or molecular dynamics simulations (for example, Car-Parrinello molecular dynamics using the grand canonical ensemble formalism), and the Marcus theory of electronic charge transfer. We also review computational approaches based on empirical relationships between molecular and electronic structure and electron transfer reactivity. The scope of the implicit-solvent protocols is emphasized, and the present status of the theory and future directions are outlined.
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