English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/179790
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


First principle simulations of a bias-dependent electrochemical cell

AuthorsPedroza, Luana S.; Brandimarte, Pedro; Fernández-Serra, M. -V.; Rocha, Alexandre R.
Issue Date2016
CitationAPS March Meeting (2016)
AbstractUnderstanding the local structure of water molecules at the interfaces of metallic electrodes is a key problem in many electrochemical problems. Notably the system is under an external potential bias, which makes the task of simulating this setup difficult. To correctly compute the effect of an external bias potential applied to electrodes, we combine density functional theory and non-equilibrium Green's functions methods, with and without van der Waals interactions. In this work, we apply this methodology to study the electronic properties and forces of water molecules at the interface of different metallic electrodes. We find that the water molecule is sensitive to the sign and magnitude of the applied bias. We also show that it changes the position and orientation of the most stable configuration indicating that the external bias plays an important role in the structural properties of the interface.
DescriptionResumen del trabajo presentado al APS March Meeting, celebrado en Baltimore, Maryland (USA) del 14 al 18 de marzo de 2016.
Appears in Collections:(CFM) Comunicaciones congresos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf59,24 kBAdobe PDFThumbnail
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.