First-Principles Study on the Electronic Structure and Optical Properties of BiOIO3 Doped with As, Se, and Te

Coatings, Год журнала: 2025, Номер 15(1), С. 111 - 111

Опубликована: Янв. 20, 2025

This study calculates the electronic structure and optical properties of intrinsic BiOIO3 X-BiOIO3 (X = As, Se, or Te) using PBE (Perdew–Burke–Ernzerhof) MBJ (Modified Becke–Johnson) functionals based on density functional theory, with showing better correlation experimental values. The systems exhibit relative stability under potential show crystal lattice distortion compared to BiOIO3, creating localized differences that enhance polarization adjust bandgap. Doping reduces bandwidth increases energy level density, promoting electron transitions. Consequently, computational results presented in this paper, it can be inferred both facilitate water hydrolysis oxygen generation due their favorable band positions. Notably, Se-BiOIO3 exhibits highest visible light absorption capacity, which may photocatalytic efficiency by strengthening built-in electric field charge carrier generation.

Язык: Английский

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Fabrication of ZnAgInS@MIL-125-NH2 S-scheme heterojunction for synergistic photocatalytic bactericidal eradication via ROS-induced apoptosis

Journal of Alloys and Compounds, Год журнала: 2025, Номер 1017, С. 179049 - 179049

Опубликована: Фев. 1, 2025

Язык: Английский

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Effective separation of ciprofloxacin from aqueous solutions using BiOCl/Bi2S3/biochar hybrid structure fabricated via ultrafast solid-state reaction

Applied Water Science, Год журнала: 2025, Номер 15(4)

Опубликована: Март 24, 2025

Abstract Developing a product that serves dual purpose as an adsorbent/photocatalyst for ecological applications is compelling study area. This article discusses facile ultrafast synthesis of BiOCl/Bi 2 S 3 /biochar (BiOCl/Bi /BC) by solid-state reaction with coupled roles photocatalyst during sunlight exposure and adsorbent when there no light. /BC was characterized XRD, SEM, EDX, HR-TEM, XPS, FTIR, Raman, DR/UV–Vis spectroscopy techniques. The adsorption efficiency its parameters were explored using ciprofloxacin (CPF) contaminant model drug in the absence light irradiation. role considered under direct 30 achieved removal 81.25% dark reached 90% within 1 h. exhibited triplet initial rate, doubled rate constant photocatalysis (11.34 mg g −1 min , 0.642 ) compared to (3.88 0.256 ), respectively, indicating adsorptive, catalytic, cocatalytic BC. Mechanism studies indicated separated CPF via electrostatic interaction, π – conjunction, hydrogen bonding while occurred through S-scheme mechanism where • O − h + play predominant photocatalytic degradation. Besides, hybrid stable revealed acceptable recyclability after four consecutive cycles from their aqueous solutions. work provided ultrafast, simple, economical, efficient strategy application structure has function elimination water.

Язык: Английский

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Photocatalysts designed using nuclear energy radioactive technology for energy conversion and environmental remediation

Materials Science and Engineering R Reports, Год журнала: 2025, Номер 164, С. 100992 - 100992

Опубликована: Апрель 11, 2025

Язык: Английский

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Understanding the working principle of photocatalysts for designing high-performance antibacterial agents

Coordination Chemistry Reviews, Год журнала: 2025, Номер 537, С. 216715 - 216715

Опубликована: Апрель 15, 2025

Язык: Английский

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