Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
Abstract
thermodynamic integrations and thermodynamic perturbation theory calculations, utilizing machine-learned force fields and Δ-machine learning models. The application to seven redox couples, including molecules and transition metal ions, demonstrates that the hybrid functional can predict redox potentials across a wide range of potentials with an average error of 140 mV.
Topics & Concepts
RedoxMoleculeElectrodeStandard hydrogen electrodeHydrogenHydrogen moleculeChemistryStandard electrode potentialComputational chemistryReversible hydrogen electrodeChemical physicsElectrochemistryReference electrodePhysical chemistryInorganic chemistryOrganic chemistryMachine Learning in Materials ScienceElectrochemical Analysis and ApplicationsComputational Drug Discovery Methods