Scheme xA Possible reaction coordinates
2. Calculation methods
Fig. 1. Unit PF 299 models with (a) Ti16O32 and (b) Ti16O32(OH)H.Figure optionsDownload full-size imageDownload as PowerPoint slide
3. Results and discussion
3.1. Interactions of benzyl alcohol with TiO2 surfaces
DFT calculations were carried out to clarify the possible electronic interactions of benzyl alcohol on the TiO2 surface. The adsorption models of benzyl alcohol from vertical and horizontal orientations towards the Ti16O32 were optimized, and the results are shown in Fig. 2(a) and (b), respectively. It was calculated fossil fuels the bond distance (2.386 Å) between the O of benzyl alcohol and the [Ti] site in (a) is shorter than that (3.129 Å) in (b). Furthermore, the adsorption energies (stabilization energies) in (a) and (b) were calculated to be −63.9 and −22.3 kJ mol−1, respectively. This result suggests that (b) is less stable than (a), probably due to the repulsive interaction between the phenyl group and [O] of the TiO2. Therefore, the adsorption model from the vertical orientation was adopted for further calculations.