Table 4.
Report of calculated adsorption energies (ΔEads, in kcal mol−1) for the interaction of amino acids with TiO2 surfaces. The different amino acid states have been considered: deprotonated, zwitterionic, and canonical. GTO: Gaussian-type orbital.
| Surface | Amino Acid | Amino Acid State | Method | ΔEads | Ref. |
|---|---|---|---|---|---|
| Rutile (110) | Glycine | Deprotonated | PW91/PWs | −48.5 | [160] |
| Glycine | Zwitterionic | PW91/PWs | −47.1 | [160] | |
| Glycine | Deprotonated | PBE/PWs | −31.3 | [162] | |
| Glycine | Zwitterionic | PBE/PWs | −29.2 | [162] | |
| Proline | Deprotonated | PBE/PWs | −30.6 | [162] | |
| Proline | Zwitterionic | PBE/PWs | −26.1 | [162] | |
| Cysteine | Deprotonated | PBE/PWs | −33.9 | [166] | |
| Cysteine | Zwitterionic | PBE/PWs | −31.1 | [166] | |
| Anatase (101) | Glycine | Deprotonated | PBE0/GTO | −25.6 | [168] |
| Glycine | Zwitterionic | PBE0/GTO | −17.6 | [168] | |
| Glycine | Canonical | PBE0/GTO | −26.7 | [168] | |
| Glycine | Deprotonated | PBE/PWs | −25.9 | [169] | |
| Glycine | Zwitterionic | PBE/PWs | −24.0 | [169] | |
| Glycine | Canonical | PBE/PWs | −23.4 | [169] |