DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption
Oscar Hurtado-Aular, Rafael Añez, Aníbal Sierraalta
Topics & Concepts
AdsorptionFermi levelMoleculeMonoclinic crystal systemChemical physicsBand gapChemistrySemimetalElectronic band structureMaterials scienceElectronic structureNanotechnologyCrystallographyCondensed matter physicsElectronComputational chemistryPhysical chemistryPhysicsOrganic chemistryOptoelectronicsQuantum mechanicsGas Sensing Nanomaterials and SensorsTransition Metal Oxide NanomaterialsZnO doping and properties