Intrinsically strained noble metal-free oxynitrides for solar photoreduction of CO.

Metal oxynitrides show promising activity for photocatalytic solar water splitting and CO reduction under solar irradiance. Precise control of cation ratios in oxynitrides is an inevitable challenge that needs to be overcome for achieving effective band gap tuning. Here we report the density functional theory-based calculations for the intricate structure-function relationships of Zn-Ga based oxynitrides and correlate the results with the experimental parameters.