dc.contributor.author | Romeo, Eleanora | |
dc.contributor.author | Illas, Francesc | |
dc.contributor.author | Calle Vallejo, Federico | |
dc.date.accessioned | 2023-06-30T16:54:50Z | |
dc.date.available | 2023-06-30T16:54:50Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | The Journal of Physical Chemistry C 127(21) : 10134-10139 (2023) | es_ES |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/10810/61838 | |
dc.description.abstract | 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. | es_ES |
dc.description.sponsorship | This work was supported by Grants PID2021-127957NB-I00, TED2021-132550B-C21, PID2021-126076NB-I00, CEX2021-001202-M, and MDM-2017-0767-20-1 funded by the Spanish MCIN/AEI/10.13039/501100011033 and the European Union. The authors also thank the Spanish “RES” for computational resources through Grants QHS-2022-1-0002 and QHS-2022-2-0016. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIU/MDM-2017-0767-20-1 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2021-127957NB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/TED2021-132550B-C21 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2021-126076NB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/CEX2021-001202-M | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.title | Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary? | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2023 The Authors. Published by
American Chemical Society. Attribution 4.0 International (CC BY 4.0) | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jpcc.3c02934 | es_ES |
dc.identifier.doi | 10.1021/acs.jpcc.3c02934 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |