Effects of applied voltage on water at a gold electrode interface from <i>ab initio</i> molecular dynamics
Zachary K. Goldsmith, Marcos F. Calegari Andrade, Annabella Selloni
Abstract
<italic>Ab initio</italic> molecular dynamics of an aqueous electrode interface reveal the electrostatic, structural, and dynamic effects of quantifiable voltage biases on water.
Topics & Concepts
Ab initioElectrodeMolecular dynamicsAqueous solutionChemical physicsDynamics (music)VoltageChemistryComputational chemistryAb initio quantum chemistry methodsInterface (matter)Materials scienceMoleculePhysical chemistryPhysicsOrganic chemistryQuantum mechanicsGibbs isothermAcousticsElectrochemical Analysis and ApplicationsElectrocatalysts for Energy ConversionAdvanced battery technologies research