D-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si16.svg"><mml:mrow><mml:mi>π</mml:mi></mml:mrow></mml:math>-A dye attached on TiO2(101) and TiO2(001) surfaces: Electron transfer properties from ab initio calculations
Walter Orellana
Topics & Concepts
Density functional theoryMaterials scienceDeprotonationAnataseElectronic structureBand gapDenticityAdsorptionHOMO/LUMOPhotochemistryPhysical chemistryPhotocatalysisMoleculeComputational chemistryChemistryOptoelectronicsOrganic chemistryMetalCatalysisMetallurgyIonTiO2 Photocatalysis and Solar CellsAdvanced Photocatalysis TechniquesCopper-based nanomaterials and applications