A DFT study on electrocatalytic performance of 12CaO.7Al2O3 (C12A7) with electrolytic LiI applied in DSSCs

The electrocatalytic properties of C12A7 materials were improved by hydrated, protonated, and hydroxylated interactions. Geometric structures, charge transfers, thermodynamic quantities and electronic density of states of the studied reactions were performed using DFT calculations. Based on these calculations, a hydroxylation reaction on C12A7 shows more interesting structures because of its configuration's shape. According to the band gap, the hydroxylated-C12A7 form is a candidate electrocatalytic material for electrolysis reactions. In this investigation, improved C12A7 with hydroxylation was utilized as an electrocatalytic material for redox reactions with LiI and applied as a counter electrode in dye-sensitized solar cells (DSSCs). The calculated results reveal that the hydroxylated-C12A7 structure can undergo electrocatalytic reactions in DSSC counter electrodes. The result may be useful for further design and experimental improvement of an electrocatalytic mechanism to enhance their electrode properties.

Automated summary

The electrocatalytic properties of C12A7 materials were enhanced through hydrated, protonated, and hydroxylated interactions. DFT calculations were used to examine the geometric structures, charge transfers, thermodynamic quantities, and electronic density of states of the reactions. Hydroxylation of C12A7 was found to show intriguing structures and be a candidate electrocatalytic material for electrolysis reactions, particularly in dye-sensitized solar cells (DSSCs) as a counter electrode.