DFT and experimental evaluation of NiSnO₃ nanocomposites in photocatalytic applications

The development of multifunctional nanomaterials capable of addressing energy and environmental challenges remains an important goal in materials research. Herein, NiSnO₃ ternary oxide was synthesized via a hydrothermal route and systematically investigated for its structural, optical, and functional properties. Structural and optical characterizations confirm the formation of a phase-pure, nanocrystalline material with a bandgap of approximately 1.5 eV and enhanced visible-light absorption. Nitrogen adsorption–desorption measurements reveal a mesoporous structure with a BET surface area of 88.14 m2·g⁻1, providing abundant accessible active sites. The multifunctional performance of NiSnO₃ was evaluated in photocatalytic, photoelectrochemical, and environmental remediation applications. In photocatalytic hydrogen evolution, NiSnO₃ achieved an H₂ yield of 805 µmol·g⁻1 after 4 h under simulated sunlight, exceeding the activity of NiO and SnO₂ reference materials. During CO₂photoreduction, methane production reached 566 µmol·g⁻1, accompanied by 241 µmol·g⁻1 of H₂, with stable performance over five reaction cycles. In water treatment applications, NiSnO₃ exhibited high adsorption capacities toward Pb2⁺ (609 mg·g⁻1) and Cu2⁺ (779 mg·g⁻1), and enabled efficient degradation (> 93%) of chlorpyrifos and organic dyes under natural sunlight. Photoelectrochemical measurements further revealed a photocurrent density of 12.5 µA·cm⁻2, indicating improved charge separation and interfacial charge transfer. These results demonstrate that NiSnO₃ is a promising multifunctional oxide for photocatalytic energy conversion and environmental remediation, highlighting the potential of compositional tuning and electronic structure engineering in the design of advanced functional materials.