TY - JOUR
T1 - Photocatalytic Properties of ZnO:Al/MAPbI3/Fe2O3 Heterostructure
T2 - First-Principles Calculations
AU - Al-Shami, Ahmed
AU - Sibari, Anass
AU - Mansouri, Zouhir
AU - El Kassaoui, Majid
AU - El Kenz, Abdallah
AU - Benyoussef, Abdelilah
AU - Loulidi, Mohammed
AU - Jouiad, Mustapha
AU - El Moutaouakil, Amine
AU - Mounkachi, Omar
N1 - Funding Information:
This research was partly funded by United Arab Emirates University UPAR project, grant number 31N393, and partly funded by the Moroccan Ministry of Higher Education, Scientific Research and Innovation and the OCP Foundation through the APRD research program.
Publisher Copyright:
© 2023 by the authors.
PY - 2023/3
Y1 - 2023/3
N2 - We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide ((Formula presented.)) 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 (Formula presented.) : (Formula presented.) heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the (Formula presented.) compound acts as a shield against ions, preventing the surface degradation of (Formula presented.) during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the (Formula presented.) 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 (Formula presented.) and (Formula presented.), 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.
AB - We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide ((Formula presented.)) 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 (Formula presented.) : (Formula presented.) heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the (Formula presented.) compound acts as a shield against ions, preventing the surface degradation of (Formula presented.) during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the (Formula presented.) 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 (Formula presented.) and (Formula presented.), 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.
KW - density functional theory
KW - heterostructure
KW - hydrogen evolution reaction
KW - lead halide perovskite
KW - photocatalysis
KW - z-scheme mechanism
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U2 - 10.3390/ijms24054856
DO - 10.3390/ijms24054856
M3 - Article
C2 - 36902284
AN - SCOPUS:85149896674
SN - 1661-6596
VL - 24
JO - International journal of molecular sciences
JF - International journal of molecular sciences
IS - 5
M1 - 4856
ER -
