Dynamics and kinetics exploration of the oxygen reduction reaction at the Fe–N<sub>4</sub>/C–water interface accelerated by a machine learning force field
Qinghan Yu, Pai Li, Xing Ni, Youyong Li, Lu Wang
Abstract
A machine learning force field workflow efficiently accelerates ab initio molecular simulations and reveals the significance of solvent configurations in electrocatalytic simulations.
Topics & Concepts
Interface (matter)Reduction (mathematics)Oxygen reduction reactionOxygenField (mathematics)Kinetic energyFuel cellsDynamics (music)Reaction dynamicsMechanism (biology)Reaction mechanismComputer scienceChemistryChemical physicsChemical engineeringEngineeringPhysical chemistryPhysicsCatalysisMoleculeMathematicsClassical mechanicsPure mathematicsElectrodeAdsorptionAcousticsGibbs isothermQuantum mechanicsBiochemistryOrganic chemistryGeometryElectrochemistryMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionFuel Cells and Related Materials