Table 5 Adsorption energies of CR adsorption over adsorbent surfaces in the presence of water.
CR in Water | Total Energy | Adsorption Energy | Rigid Adsorption Energy | Deformation Energy | dEad/dNi |
|---|---|---|---|---|---|
ZnO | − 1.117571 × 103 | − 1.538923 × 103 | − 1.751662 × 103 | 212.73899158 | − 1.538923 × 103 |
Co-doped ZnO | − 1.623445 × 103 | − 2.044797 × 103 | − 2.428686 × 103 | 383.88873024 | − 2.044797 × 103 |
La-doped ZnO | − 676.72702009 | − 1.098078 × 103 | − 1.098078 × 103 | − 1.214175 × 10− 10 | − 1.098078 × 103 |
Ce-doped ZnO | − 1.467659 × 103 | − 1.889010 × 103 | − 2.192599 × 103 | 303.58868569 | − 1.889010 × 103 |
