. 2018 Jun 20;123(13):7682–7695. doi: 10.1021/acs.jpcc.8b04921

Table 3. Adsorption Energies per Molecule (ΔE_ads^mol, in eV) for Different Growing Patterns and Coverages of Catechol BD₂ Adsorbed on the Anatase (101) TiO₂ Surface, as Calculated by HSE06-D2^a.

BD₂ catechol coverage	N. Occ Ti_5c	N. molecules	ΔE_ads^mol (eV), HSE06-D2
0.25 ML	2/8	1	–1.69
0.5 ML [same row]	4/8	2	–1.62
0.5 ML [diff. row]	4/8	2	–1.96
0.5 ML [zigzag]	4/8	2	–1.97
1.0 ML [11-1] or [1-1-1]	8/8	4	–1.98
1.0 ML [zigzag]	8/8	4	–1.99

For the labeling, refer to Figure 1, Figure S5 in the Supporting Information, and Figure 4.

Table 3. Adsorption Energies per Molecule (ΔEadsmol, in eV) for Different Growing Patterns and Coverages of Catechol BD2 Adsorbed on the Anatase (101) TiO2 Surface, as Calculated by HSE06-D2a.