A Theoretical Study on Photocatalytic Water Splitting of Boron Doped Defective Zirconium Dioxide

Abstract

At present, environmental crisis and energy problems are becoming more and more serious. Finding a sustainable green energy source is urgent. Solar energy has attracted widespread attention. Here, we have meticulously investigated the application of boron atom-doped defective zirconia catalysts for photocatalytic water splitting through theoretical calculations. We know that doping boron atom greatly promotes the generation of oxygen vacancy defects in the zirconia catalyst, and the boron atom-doped defective zirconia catalyst has better photocatalytic water splitting performance than the pristine zirconia catalyst. In addition, boron atom-doped defective zirconia catalysts have higher stability. Through electronic structure analysis, the photo-response in the photocatalytic water splitting system and the fundamental reasons for the improvement of catalyst stability were explored. The introduction of boron atom promoted the generation of defect impurity electronic states, which made the antibonding state of the catalyst more stable cling to the Fermi level. Finally, the great photocatalytic water splitting performance of the boron-doped defective zirconia catalyst was confirmed with the difference in Gibbs free energy in photocatalytic water splitting process.