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