Tuning the Conduction Band Potential of Bi‐based Semiconductors Using a Combination of Organic Ligands

Abstract

Abstract Most Bi‐based semiconductors are incapable of photocatalytic reduction reaction from a thermodynamic view, owing to relatively positive conduction band potentials ( E CB ). Here, a novel Bi‐based metal–organic framework (Bi‐MBA, MBA=4‐mercaptobenzoic acid) with excellent photocatalytic reduction activities is developed. The E CB of Bi‐MBA locates at −1.38 eV, which is able to efficiently reduce O 2 , Cr VI and CO 2 . Theoretical calculations reveal the significant contribution of organic ligand (MBA) to the conduction band. Our results provide an effective route to improve the photocatalytic reduction activities of Bi‐based photocatalysts.