6533b7d6fe1ef96bd1266563
RESEARCH PRODUCT
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
Marko Melandersubject
Physicsrate theoryproton-coupled electron transfertiheysfunktionaaliteoriaKineticsThermodynamics02 engineering and technologyelectron transfer010402 general chemistry021001 nanoscience & nanotechnologyElectrochemistry01 natural sciencessähkökemia0104 chemical sciencesAnalytical ChemistryGrand canonical ensembleelektrokatalyysiTheoretical methodsElectrochemistryelectrocatalysiselektrolyytitDensity functional theory0210 nano-technologydensity functional theoryElectrode potentialdescription
The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations. In this review, recent advances and future promises of GCE density functional theory and rate theory are discussed. Particular focus is devoted to considering how the GCE methods either by themselves or combined with model Hamiltonians can be used to address intricate phenomena such as solvent/electrolyte effects and nuclear quantum effects to provide a detailed understanding of electrochemical reactions and interfaces. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-10-01 | Current Opinion in Electrochemistry |