Electronic properties of rutile and anatase TiO2 and their effect on CO2 adsorption: A comparison of first principle approaches
Žan Kovačič, Blaž Likozar, Matej Huš
Topics & Concepts
AnataseRutileDensity functional theoryPhotocatalysisMaterials scienceAdsorptionChemical physicsHybrid functionalElectronic structureCharge (physics)NanotechnologyComputational chemistryPhysical chemistryChemistryPhysicsQuantum mechanicsOrganic chemistryCatalysisCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsAdvanced Photocatalysis Techniques