Size and symmetry dependent CO2 activation on Tin [n = 4, 8, 13] cluster: an insight from first principle

This study presents a comprehensive analysis of four titanium (Tiₙ) clusters investigating their potential for CO₂ activation and conversion into valuable products such as formate, methanol, and methane. When the CO2 molecule adsorbed on bare Tin clusters it undergoes noticeable structural distortion, characterized by C–O bond elongation and O–C–O angle bending and charge transfer from the Tin clusters to the CO2 molecule is observed. Furthermore, a systematic analysis of adsorption energies, na