Bias-dependent local structure of water molecules at a metallic interface† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02208e

• Published in: Chemical science (Cambridge) Vol. 9; no. 1; pp. 62 - 69
• Main Authors: Pedroza, Luana S., Brandimarte, Pedro, Rocha, Alexandre Reily, Fernández-Serra, M.-V.
• Format: Journal Article
• Language: English
• Published: Royal Society of Chemistry 11.10.2017
• Subjects: Chemistry

We combine Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) methods to study the electronic properties and atomic forces of a water molecule at metallic interfaces. Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueou...