Reconciling the Experimental and Computational Hydrogen Evolution Activities of Pt(111) through DFT-Based Constrained MD Simulations
Rasmus Kronberg, Kari Laasonen
Abstract
R.K. acknowledges the School of Chemical Engineering of Aalto University for funding in the form of a doctoral scholarship. The authors wish to thank CSC – IT Center for Science, Finland, for the generous computational resources provided through the Mahti supercomputer pilot project.
Topics & Concepts
Tafel equationChemistryMolecular dynamicsDensity functional theoryHydrogenElectrochemistryThermodynamic integrationChemical physicsThermodynamicsComputational chemistryPhysical chemistryElectrodePhysicsOrganic chemistryElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsAdvanced battery technologies research