ArticleInternational journal of molecular sciences2023
Photocatalytic Properties of ZnO:Al/MAPbI3/Fe2O3 Heterostructure: First-Principles Calculations.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Improved photocatalytic efficiency of SrRSC advances · 2025Article
- Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction.Nanomaterials (Basel, Switzerland) · 2024Article
- Enhancement of Arc Erosion Resistance in AgCuO Electrical Contact Materials through Rare Earth Element Doping: First-Principles and Experimental Studies.International journal of molecular sciences · 2023Article
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Abstract
We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (ZnO:Al/MAPbI3/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: MAPbI3 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 MAPbI3 during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the ZnO:Al/MAPbI3 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 μmol/g and 362.99 μmol/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.
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