Density functional theory and thermodynamics analysis of MAl 12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation.

Autor: Bjorklund JL; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Shohel M; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Bennett JW; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Smith JA; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Carolan ME; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Hollar E; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Forbes TZ; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA., Mason SE; University of Iowa, Department of Chemistry, Iowa City, Iowa 52245, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Feb 14; Vol. 154 (6), pp. 064303.