Insight into Photocatalytic CO2 reduction on TiO2-supported Cu nanorod: A DFT study on reaction mechanism and selectivity

This study explores photocatalytic CO 2 reduction on nanorod-Cu/TiO 2 , identifying H 2 COOH as a key species for C–O bond cleavage. Both CO and CH 3 OH share the H 2 CO intermediate, with CH 3 OH formation being favored over CO via a forth-back mechanism.