Modeling Electrified Pt(111)-H<sub>ad</sub>/Water Interfaces from Ab Initio Molecular Dynamics
Jiabo Le, Ao Chen, Lang Li, Jing-Fang Xiong, Jinggang Lan, Yun‐Pei Liu, Marcella Iannuzzi, Jun Cheng
Abstract
and the structures of interface water and counterions, which can in turn explain the computed dielectric property of interface water. Our calculation provides valuable molecular insight into the electrified interfaces and a solid basis for understanding a variety of electrochemical processes occurring inside the EDL.
Topics & Concepts
Chemical physicsMolecular dynamicsChemistryCapacitanceElectrochemistryAb initioElectrodeNanotechnologyComputational chemistryMaterials sciencePhysical chemistryOrganic chemistryElectrochemical Analysis and ApplicationsElectrocatalysts for Energy ConversionSpectroscopy and Quantum Chemical Studies