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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.
| Nitroarenes | Adsorption Energy (meV) | |
|---|---|---|
| Anatase (101) | Rutile (110) | |
| Nitrobenzene | 257 | 383 |
| 2-nitrotoluene | 194 | 409 |
| 2-fluoro- nitrobenzene | 259 | 502 |
