Adsorption CO2 on the perfect and oxygen vacancy defect surfaces of anatase TiO2 and its photocatalytic mechanism of conversion to CO

► Adsorption energies for physisorption and chemisorption of CO2 on perfect and oxygen vacancy defect surfaces of anatase TiO2 were obtained. ► The photocatalytic mechanism of CO2 conversion to CO has been presented. ► Photoexcitation in TiO2 surfaces has been described and discussed in detail.