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Density-Potential Functional Theory of Electrochemical Double Layers: Calibration on the Ag(111)-KPF(6) System and Parametric Analysis
[Image: see text] The density-potential functional theory (DPFT) of electrochemical double layer (EDL) is upgraded by adopting (generalized) gradient approximations for kinetic, exchange, and correlation functionals of metal electrons. A new numerical scheme that is more stable and converges faster...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933430/ https://www.ncbi.nlm.nih.gov/pubmed/36651849 http://dx.doi.org/10.1021/acs.jctc.2c00799 |