Photocatalytic Properties of ZnO:Al/MAPbI3/Fe2O3 Heterostructure: First-Principles Calculations

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (ZnO:Al/MAPbI(3)/Fe2O3) as a potential photocatalyst. When excited with visible light, this heterostructure is demonstrated to achieve a high hydrogen production yield via a z-scheme photocatalysis mechanism. The Fe2O3: MAPbI(3) heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the ZnO:Al compound acts as a shield against ions, preventing the surface degradation of MAPbI(3) during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the ZnO:Al/MAPbI(3) heterostructure effectively enhances electrons/holes separation and reduces their recombination, which drastically improves the photocatalytic activity. Based on our calculations, our heterostructure yields a high hydrogen production rate, estimated to be 265.05 mu mol/g and 362.99 mu mol/g, respectively, for a neutral pH and an acidic pH of 5. These theoretical yield values are very promising and provide interesting inputs for the development of stable halide perovskites known for their superlative photocatalytic properties.

Automated summary

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (ZnO:Al/MAPbI(3)/Fe2O3) as a potential photocatalyst. The heterostructure achieves a high hydrogen production yield through a z-scheme photocatalysis mechanism. The Fe2O3:MAPbI(3) heterojunction acts as an electron donor, favoring the hydrogen evolution reaction (HER), while the ZnO:Al compound acts as a shield against ions, preventing surface degradation of MAPbI(3) and improving charge transfer.