Water at electrode–electrolyte interfaces: combining HOD vibrational spectra with <i>ab initio</i> -molecular dynamics simulations
Pavithra Gunasekaran, Xianglong Du, A. Burley, Jiabo Le, Jun Cheng, Ángel Cuesta
Abstract
< pzc, the oxygen lone pairs instead point away from the surface, but the population of hydrogen-donating water molecules does not vanish. In fact, the population of hydrogen-accepting water molecules only dominates at considerably negative charge densities, due to the weak interaction of the hydrogen atoms of interfacial water molecules with the Au surface.
Topics & Concepts
ElectrolyteElectrodeAb initioMolecular dynamicsSpectral lineChemical physicsAb initio quantum chemistry methodsChemistryComputational chemistryDynamics (music)Materials sciencePhysical chemistryMolecular physicsMoleculePhysicsOrganic chemistryQuantum mechanicsAcousticsElectrochemical Analysis and ApplicationsSpectroscopy and Quantum Chemical StudiesChemical and Physical Properties in Aqueous Solutions