Correlating Oxidation State and Surface Ligand Motifs with the Selectivity of CO2 Photoreduction to C2 Products

• DOI: 10.1002/anie.202215574
• Publication Date: 2022-12-08T15:45:32Z
• Authors: Baoxin Ni; Guiru Zhang; Huiming Wang; Yulin Min; Kun Jiang; Hexing Li
• Keywords: Oxidation state

Abstract The design for non‐Cu‐based catalysts with the function of producing C 2+ products requires systematic knowledge intrinsic connection between surface state as well catalytic activity and selectivity. In this work, photochemical in situ spectral characterization techniques combined first principle calculations (DFT) were applied to investigate relationships composition states, coordinated motifs, selectivity a titanium oxynitride catalyst. When catalyst mediates CO 2 photoreduction, product is positively correlated Ti /Ti 3+ ratio oxidation regulated controlled by motifs N−Ti‐O/V[O], which can reduce potential dimerization energy barriers *CO−CO* promote spontaneous formation subsequent *CO−CH * intermediate. This phenomenon provides new perspective heterogeneous photoreduction into useful products.