Table 2 The computed adsorption energies of nitroarenes over (101) of anatase, and (110) of rutile TiO2. The adsorption energies correspond to the stabilization energy of the nitroparenes over the constructed surface.
From: Structure sensitive photocatalytic reduction of nitroarenes over TiO 2
Nitroarenes | Adsorption Energy (meV) | |
|---|---|---|
Anatase (101) | Rutile (110) | |
Nitrobenzene | 257 | 383 |
2-nitrotoluene | 194 | 409 |
2-fluoro- nitrobenzene | 259 | 502 |
