Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Takashi Kamachi, Ken‐ichi Shimizu
Abstract
revealed that bulk and surface-dependent descriptors are the most important, namely the bulk formation energy, a Boolean descriptor of whether the surface is (111) or not, and the ionization potential, followed by geometrical descriptors that are different in each O site.
Topics & Concepts
SpinelCatalysisVacancy defectOxideTernary operationElectrocatalystPhotocatalysisMaterials scienceZincInorganic chemistryChemical physicsOxygenChemistryChemical engineeringPhysical chemistryCrystallographyElectrochemistryMetallurgyElectrodeProgramming languageEngineeringBiochemistryOrganic chemistryComputer scienceCatalytic Processes in Materials ScienceAdvanced Photocatalysis TechniquesCopper-based nanomaterials and applications