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Characterization of adsorbed alkali metal ions in 2:1 type clay minerals from first-principles metadynamics

Ikeda, Takashi; Suzuki, Shinichi; Yaita, Tsuyoshi

Adsorption states of alkali metal ions in three kinds of 2:1 type clay minerals are systematically investigated via first-principles-based metadynamics. Our reconstructed free energy surfaces in a two dimensional space of coordination numbers specifically employed as collective variables for describing the interlayer cations show that an inner-sphere (IS) complex is preferentially formed for Cs$$^{+}$$ in the 2:1 type trioctahedral clay minerals with saponitelike compositions, where lighter alkali ions show a tendency to form an outer-sphere one instead. The strong preference for an IS complex observed for Cs$$^{+}$$ is found to result partially from the capability of recognizing selectively Cs$$^{+}$$ ions at basal O atoms with the Lewis basicity significantly enhanced by the isomorphic substitution in tetrahedral sheets.

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Category:Chemistry, Physical

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