Academic Journal
Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does
| العنوان: | Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does |
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| المؤلفون: | Prof. Dr. Paola Quaino, José Luis Nuñez, Prof. Dr. Bálint Aradi, Tammo van derHeide, Prof. Dr. Elizabeth Santos, Prof. Dr. Wolfgang Schmickler |
| المصدر: | ChemElectroChem, Vol 10, Iss 20, Pp n/a-n/a (2023) |
| بيانات النشر: | Wiley-VCH |
| سنة النشر: | 2023 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | DFT, inner potential, potential of zero charge, tight binding, work function, Industrial electrochemistry, TP250-261, Chemistry, QD1-999 |
| الوصف: | In modelling electrochemical interfaces it is important to treat electrode and electrolyte at the same level of theory. Density functional theory, which is usually the method of choice, suffers from a distinct disadvantage: The inner potential is calculated as the average of the total electrostatic potential. This includes the highly localized potential generated from the nuclei. The resulting inner potential is far too high, of the order of 3.5 V, and not relevant for electrochemistry. In the density functional based tight binding (DFTB) method the electrostatic potential is much smoother, as it stems from atomic charge fluctuations with respect to neutral reference atoms. The resulting values for the electrochemical inner potential are much lower and compare well with those obtained by other, elaborate methods. Thus DFTB recommends itself as a method for treating the electrochemical interface including the inner potential. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 2196-0216 |
| Relation: | https://doi.org/10.1002/celc.202300230; https://doaj.org/toc/2196-0216; https://doaj.org/article/2c6db6fe675a4241b45cfc27b588dc87 |
| DOI: | 10.1002/celc.202300230 |
| الاتاحة: | https://doi.org/10.1002/celc.202300230 https://doaj.org/article/2c6db6fe675a4241b45cfc27b588dc87 |
| رقم الانضمام: | edsbas.BEFA4FC0 |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 21960216 |
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| DOI: | 10.1002/celc.202300230 |