Oxygen evolution reaction on NiFe-LDH/(Ni,Fe)OOH: theoretical insights into the effects of electronic structure and spin-state evolution
Qian Lin, Guangjun Nan, Da‐Wei Fu, Liyan Xie
Abstract
- 3H decreased from 0.55 eV to 0.46 eV. The density of states (DOS) analysis revealed that the spin flip of Fe promoted the formation of bonding states between Fe and OOH, endowing the catalyst with a better OER performance. Our findings can help pave the way for the development of high-performance OER catalysts at the spintronic level.
Topics & Concepts
Oxygen evolutionElectrolyteCatalysisOxygenLayered double hydroxidesOxygen reduction reactionElectronic structureSpin statesChemistryInorganic chemistryMaterials scienceChemical engineeringPhysical chemistryElectrochemistryComputational chemistryElectrodeOrganic chemistryEngineeringElectrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceAdvanced battery technologies research