Theoretical study of the effect of isomorphous substitution by $$\hbox {Al}³⁺$$ and/or $$\hbox {Fe}³⁺$$ cations to tetrahedral positions in the framework of a zeolite with erionite topology

The isomorphous substitution of $$hbox {Al}³⁺$$ and/or $$hbox {Fe}³⁺$$ cations into the erionite zeolite framework were studied through periodic density functional theory computations. Taking as reference the Mulliken charges for siliceous framework computed in previous work (Antúnez-García et al. in J Mol Struct 1059:232–238, 2014), the present results show that the basicity of ERI zeolite increases when those cations are introduced into the framework. It was also observed that when at least two $$hbox {Si}⁴⁺$$ cations are isomorphically substituted by $$hbox {Fe}³⁺$$ in the unit cell of the erionite zeolite, it acquires magnetic properties. The results show that a specific net-spin polarization (up or down) could be correlated with particular configurations of erionite zeolite, containing ferric iron.