The coupling of experiments with density functional theory in the studies of the electrochemical hydrogen evolution reaction
Mingpeng Chen, Tyler J. Smart, Shanwen Wang, Tianyi Kou, Dun Lin, Yuan Ping, Yat Li
Abstract
This article discusses the power of coupling experiments with DFT in obtaining insights into the fundamentals of HER, Qincluding explaining experimental results and revealing reaction mechanisms and facilitating the development of new HER electrocatalysts.
Topics & Concepts
Density functional theoryCoupling (piping)ElectrochemistryCoupling reactionHydrogenChemical physicsPower densityMaterials scienceComputational chemistryNanotechnologyPower (physics)ChemistryPhysicsPhysical chemistryThermodynamicsCatalysisElectrodeMetallurgyOrganic chemistryElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsFuel Cells and Related Materials