Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites
Maksim Sokolov, Katharina Doblhoff-Dier, Kai S. Exner
Abstract
(111) surface through density functional theory calculations combined with a descriptor-based analysis. We use this system to introduce best practices for modeling this rather complex material by pointing out hidden pitfalls that can arise when using the popular computational hydrogen electrode approach to describe electrocatalytic processes at the electrified solid/liquid interface for energy conversion and storage.
Topics & Concepts
ElectrocatalystOxygen evolutionWork (physics)CatalysisOxygen reduction reactionOxygenBiochemical engineeringChemistryThermodynamicsEngineeringPhysical chemistryPhysicsOrganic chemistryElectrodeElectrochemistryElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsMachine Learning in Materials Science