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dc.contributor.author | Pedroza, Luana S. | - |
dc.contributor.author | Brandimarte, Pedro | - |
dc.contributor.author | Reily Rocha, Alexandre | - |
dc.contributor.author | Fernández-Serra, M-V. | - |
dc.date.accessioned | 2019-02-19T11:42:30Z | - |
dc.date.available | 2019-02-19T11:42:30Z | - |
dc.date.issued | 2017 | - |
dc.identifier | doi: 10.1039/C7SC02208E | - |
dc.identifier | e-issn: 2041-6539 | - |
dc.identifier | issn: 2041-6520 | - |
dc.identifier.citation | Chemical Science 9(1): 62-69 (2017) | - |
dc.identifier.uri | http://hdl.handle.net/10261/176390 | - |
dc.description.abstract | Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless a realistic simulation of such a setup is challenging, particularly when the electrodes are maintained at different potentials. To correctly compute the effect of an external bias potential applied to truly semi-infinite surfaces, we combine Density Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods. This framework allows for the out-of-equilibrium calculation of forces and dynamics, and directly correlates to the chemical potential of the electrodes, which is introduced experimentally. In this work, we apply this methodology to study the electronic properties and atomic forces of a water molecule at the interface of a gold surface. We find that the water molecule tends to align its dipole moment with the electric field, and it is either repelled or attracted to the metal depending on the sign and magnitude of the applied bias, in an asymmetric fashion. | - |
dc.description.sponsorship | The work was funded by DOE Early Career Awards No. DE-SC0003871 and DE-FG02-09ER16052. L. S. P. and A. R. R. also acknowledge financial support from ICTP-SAIFR (FAPESP project No. 2011/11973-4) and the ICTP-Simons Associate Scheme. P. B. acknowledges financial support from the FP7 FET-ICT “Planar Atomic and Molecular Scale devices” (PAMS) project (funded by the European Commission under contract No. 610446), the Spanish Agencia Estatal de Investigación (Grant No. MAT2016-78293-C6-4-R) and the Dep. de Educación of the Basque Government and UPV/EHU (Grant No. IT-756-13). This research used computational resources at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy under Contract No. DE-AC02-98CH10886 and the S. Dumont supercomputer at the National Laboratory for Scientific Computing (LNCC/MCTI, Brazil). | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/610446 | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-78293-C6-4-R | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Bias-dependent local structure of water molecules at a metallic interface | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/C7SC02208E | - |
dc.relation.publisherversion | https://doi.org/10.1039/C7SC02208E | - |
dc.date.updated | 2019-02-19T11:42:30Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.rights.license | http://creativecommons.org/licenses/by/3.0/ | - |
dc.contributor.funder | Ministério da Ciência, Tecnologia e Inovação (Brasil) | - |
dc.contributor.funder | Universidad del País Vasco | - |
dc.contributor.funder | Fundações de Amparo à Pesquisa (Brasil) | - |
dc.contributor.funder | Department of Energy (US) | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | Consejo Superior de Investigaciones Científicas (España) | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003545 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100000015 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003339 | es_ES |
dc.identifier.pmid | 29629074 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
Aparece en las colecciones: | (CFM) Artículos |
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Fichero | Descripción | Tamaño | Formato | |
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biasinterfa.pdf | 13,94 MB | Adobe PDF | Visualizar/Abrir |
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