Table 7.
Module results of the adsorption location for the two lowest adsorption configurations for the /biopolymer/H2O system (all values are expressed in Kcal.mol−1).
| Structures | Total energy | Adsorption energy | Rigid adsorption energy | Deformation energy | H2O dEads/dNi | Biopolymer dEads/dNi | H3O+ dEads/dNi | Cl-dEads/dNi |
|---|---|---|---|---|---|---|---|---|
| Fe (1 1 0)- 1 | -1.10E+04 | -1.23E+04 | -1.10E+04 | -1.27E+03 | -2.63557655 | -257.4564402 | -116.2745507 | -97.73692956 |
| Fe (1 1 0)- 2 | -1.10E+04 | -1.23E+04 | -1.10E+04 | -1.27E+03 | -2.32852099 | -257.5146105 | -111.9941413 | -101.2981867 |
| Fe (1 1 0)- 3 | -1.10E+04 | -1.23E+04 | -1.10E+04 | -1.27E+03 | -2.38070454 | -257.5646012 | -108.1556461 | -98.07148263 |
| Fe (1 1 0)- 4 | -1.09E+04 | -1.22E+04 | -1.10E+04 | -1.27E+03 | -2.65901238 | -253.2580086 | -119.431887 | -94.93615438 |
| Fe (1 1 0)- 5 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.56776181 | -246.2822784 | -112.6300862 | -121.9286112 |
| Fe (1 1 0)- 6 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.64790532 | -263.1975541 | -114.8186211 | -123.0942572 |
| Fe (1 1 0)- 7 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.67669919 | -243.4711702 | -107.4778163 | -118.3733126 |
| Fe (1 1 0)- 8 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.37155126 | -247.9988459 | -110.1802914 | -112.4768141 |
| Fe (1 1 0)- 9 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.55320196 | -240.1172149 | -109.4516229 | -121.8911257 |
| Fe (1 1 0)- 10 | -1.09E+04 | -1.22E+04 | -1.09E+04 | -1.27E+03 | -2.40380421 | -258.4377035 | -113.7561265 | -101.4365418 |