Defect-Engineered Al2CO/Al2Se3Heterostructure for Enhanced Photocatalytic Water Splitting

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dc.contributor.authorShahzadi, Iram
dc.contributor.authorMajid, Abdul
dc.contributor.authorAlkhedher, Mohammad
dc.contributor.authorETAL..
dc.date.accessioned2026-02-10T10:19:09Z
dc.date.available2026-02-10T10:19:09Z
dc.date.issued2026
dc.descriptionThe concerns about environmental degradation and the utilization of conventional energy sources noticeably surface when impending industrialization and future energy demands are taken into account. In the search for renewable energy sources, the production of hydrogen by harvesting solar energy via photocatalysis has attracted great attention. Hydrogen can be produced from many different ways, such as electrolysis, natural gas refining, photobiological water splitting, and photoelectrochemical water splitting. (1) The environmental consequences and energy efficiency are influenced by the way it is produced. The process of photocatalysis involves a semiconductor-based photocatalyst and photogenerated carriers taking part in the redox reaction of water. (2,3)
dc.description.abstractIn this study, we investigate the influence of intrinsic defects on the photocatalytic properties of the Al2CO/Al2Se3 heterostructure using first-principles calculations. The intrinsic defects in the form of oxygen and carbon vacancies in Al2CO monolayer and interface Al2CO/Al2Se3 appeared to increase the electronic bandgap; however, aluminum vacancy caused a semiconductor-to-metal transition in the material. The introduction of oxygen vacancies caused charge transfer from Al2Se3 to Al2CO, causing electronic stabilization and revealing the van der Waals interaction in the heterojunction. The band edge alignment of the pristine Al2CO monolayer indicated unsuitability for hydrogen evolution, but for the heterojunction, the appearance of oxygen vacancies modified the band diagram and the origin of gap states enabling the heterojunction to trigger water reduction. The modeling of photocatalytic water splitting revealed that the heterostructure containing oxygen vacancies supports hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The HER is found to be thermodynamically promising on Al and Se sites, indicating ΔG of −0.091 eV and −0.144 eV, respectively, whereas the OER presented an overpotential of 1.08 V. Keywords: Aluminum carbon oxide, Oxygen vacancy, Defect engineering, Photocatalytic water splitting.
dc.identifier.citationShahzadi, I., Majid, A., Wasim, B., Alkhedher, M., Ibrahim, A. A., Haider, S., & Alam, K. (2025). Defect-Engineered Al2CO/Al2Se3 Heterostructure for Enhanced Photocatalytic Water Splitting. ACS omega, 11(1), 1447-1460.
dc.identifier.doihttps://doi.org/10.1021/acsomega.5c09075
dc.identifier.urihttps://repository.adu.ac.ae/handle/1/8186
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.titleDefect-Engineered Al2CO/Al2Se3Heterostructure for Enhanced Photocatalytic Water Splitting
dc.typeArticle

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