Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?
Incorporating solvent–adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. Microsolvation offers a trade-off between accuracy and computational expenses. He...
| Autores: | , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2023 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/217556 |
| Acesso em linha: | https://hdl.handle.net/2445/217556 |
| Access Level: | acceso abierto |
| Palavra-chave: | Adsorció Col·loides Solvatació Adsorption Colloids Solvation |
| Resumo: | Incorporating solvent–adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. Microsolvation offers a trade-off between accuracy and computational expenses. Here, we dissect a method to swiftly outline the first solvation shell of species adsorbed on transition-metal surfaces and assess their corresponding solvation energy. Interestingly, dispersion corrections are generally not needed in the model, but caution is to be exercised when water–water and water–adsorbate interactions are of similar magnitude. |
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