Research Article
A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays
Table 1
Difference in energy for the inclusion of the metals in different sites of the illite structure.
| | (eV) | (0, 0.5, 0) | (0.5, 0.5, 0.5) | (1, 0, 0) |
| Fe3+ | -28.35 | -28.84 | -31.59 | Fe2+ | -22.62 | -24.46 | -28.08 | Fe0 | -11.80 | -15.97 | -16.02 |
| Cu2+ | -17.13 | -20.71 | -22.40 | Cu+ | -16.79 | -20.05 | -21.13 | Cu0 | -7.03 | -10.97 | -12.54 |
| Zn2+ | -19.91 | -20.39 | -23.84 | Zn0 | -4.49 | -10.87 | -10.90 |
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