Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
| Autor: | Marko Melander |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
rate theory proton-coupled electron transfer tiheysfunktionaaliteoria Kinetics Thermodynamics 02 engineering and technology electron transfer 010402 general chemistry 021001 nanoscience & nanotechnology Electrochemistry 01 natural sciences sähkökemia 0104 chemical sciences Analytical Chemistry Grand canonical ensemble elektrokatalyysi Theoretical methods electrocatalysis elektrolyytit Density functional theory 0210 nano-technology density functional theory Electrode potential |
| Zdroj: | Current Opinion in Electrochemistry. 29:100749 |
| ISSN: | 2451-9103 |
| DOI: | 10.1016/j.coelec.2021.100749 |
| Popis: | 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 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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