Photocatalytic Water Splitting Using Layered Zirconium Chloride Nitride

fi-ZrNCl has attracted attention because of its superconductivity and high photothermal conversion efficiency in atomic thickness. Although the positions of the valence band maximum (VBM) and the conduction band minimum (CBM) have not been experimentally obtained, the bandgap (2.6 eV) has already been confirmed to absorb visible light. Density functional theory (DFT) calculations also show that the electron mobility of single -layer ZrNCl is very high and the carrier density is relatively low. These physical properties indicate that fi-ZrNCl can be a candidate material as a new mixed anion photocatalyst (N-Cl system). Here, we investigated the band structure of fi-ZrNCl and the photo -catalytic activity for water splitting. The CBM and VBM were estimated to be -0.84 and +1.69 V (vs NHE), respectively. H2 and O2 were evolved in the presence of sacrificial hole and electron scavengers under visible-light irradiation (A = 450 nm). These results indicate that the fi-ZrNCl system functions as a visible-light-driven photocatalyst capable of water splitting.