A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules - Chen, Hsin-Yi Tiffany; Tosoni, Sergio; Pacchioni, Gianfranco (Surface science, 2016)
Keywords: Acid–base properties; CO and CO2 adsorption; Density functional theory; Oxide surfaces; Vibrational frequencies; CO and CO2 adsorption; Density functional theory; Vibrational frequencies; Acid–base properties; Oxide surfaces