Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption.

ABSTRACT: The interaction of water molecules and hydroxyl groups with titanium dioxide (TiO₂) surfaces is ubiquitous and very important in anatase nanoparticle photocatalytic processes. Infrared spectroscopy, assisted by ab initio calculations of vibrational frequencies, can be a powerful tool to elucidate the mechanisms behind water adsorption. However, a straightforward comparison between measurements and calculations remains a challenging task because of the complexity of the physical phenomena occurring on nanoparticle surfaces. Consequently, severe computational approximations, such as harmonic vibrational ones, are usually employed. In the present work we partially address this complexity issue by overcoming some of the standard approximations used in theoretical simulations and emp

SUBMITTER: Cazzaniga M 

PROVIDER: S-EPMC9340806 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature