Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption
Marco Cazzaniga, Marco Micciarelli, F. Gabas, Fabio Finocchi, Michele Ceotto
Abstract
anatase(101) surface, contemplating both the molecular and the dissociated adsorption processes. The results highlight not only the presence of an anharmonic shift of the frequencies in agreement with the experiments, but also complex quantum mechanical spectral signatures induced by the coupling of molecular vibrational modes with the surface ones, which are different in the hydrogenated case from the deuterated one. These couplings are further analyzed by exploiting the mode subdivision performed during the divide and conquer procedure.
Topics & Concepts
AnharmonicityAnataseAdsorptionMolecular vibrationChemical physicsDeuteriumQuantumMolecular dynamicsInfrared spectroscopyMoleculeMaterials scienceChemistryMolecular physicsComputational chemistryPhysical chemistryAtomic physicsPhysicsQuantum mechanicsPhotocatalysisOrganic chemistryCatalysisSpectroscopy and Quantum Chemical StudiesCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studies