DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

► Ab initio simulation of periodic structures. ► Mg/Al hydrotalcite with various intercalated anions. ► Prediction of the interlayer distance for triiodide intercalated HT. ► Prediction of triiodide formation energy in the interlayer space. ► Estimate of iodide/triiodide redox potential change after intercalation in HT.