A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Article ID	Journal	Published Year	Pages	File Type
5421316	Surface Science	2016	23 Pages	PDF

Keywords

Acid–base properties Oxide surfaces Vibrational frequencies Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Authors

Hsin-Yi Tiffany Chen, Sergio Tosoni, Gianfranco Pacchioni,