Adsorption of 2-propanol on anatase TiO2 (101) and (001) surfaces: A density functional theory study

The adsorption of 2-propanol on anatase TiO2 (101) and (001) surfaces has been investigated by density functional theory (DFT) calculations. Both the influences of faceting and surface coverage were studied. Our results indicated that the adsorption behaviors of 2-propanol on (101) and (001) surfaces are different. 2-Propanol molecularly adsorbs on the (101) surface at both low and high surface coverages. On the (001) surface, the dissociative adsorption of 2-propanol with the cleavage of OH bond was observed at lower coverage. And the molecular adsorption became more energetically preferred with increasing surface coverage.