In this study, In₂O₃, Bi₂WO₆, and cubic heterojunction In₂O₃/Bi₂WO₆ were synthesized and characterized by several techniques. Their photocatalytic properties in removal of florfenicol (FLO) antibiotic from aqueous media were evaluated from experimental and theoretical perspectives. The effect of catalyst type, light source type, photocatalyst mass (g), pH, FLO concentration (mg/L), and reaction time (min) was investigated. According to the results, In₂O₃/Bi₂WO₆ with molar ratio of 2:1 had the highest degradation performance. Also, the Molecular dynamic (MD) simulation results revealed that the interaction energy for FLO adsorbed on In₂O₃ surface is −195.407 kJ/mol and for adsorbed on Bi₂WO₆ surface is −61.672 kJ/mol. It is also apparent from these interaction energy values that FLO adsorbed on In₂O₃ surface have more negative E_int values and stronger interactions as compared to Bi₂WO₆ surface. These results are supported by the findings of the values of drug degradation efficiencies experimentally obtained. The results of this study suggest that the photocatalytic process is optimal at conditions 0.05 g In₂O₃/Bi₂WO₆ with molar ratio of 2:1 of catalyst and also the amount of 100 μl H₂O₂ 30% with concentration of 100 (mg/L) FLO at pH = 5, within 15 min under UVC light degradation efficiency is 99.99%.

中文翻译：

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立方In2O3 / Bi2WO6的制备及其在水介质中去除氟苯尼考抗生素的光催化性能研究：实验和分子动力学模拟

在这项研究中，合成In ₂ O ₃，Bi ₂ WO ₆和立方异质结In ₂ O ₃ / Bi ₂ WO ₆并通过几种技术对其进行表征。从实验和理论角度评估了它们在水介质中去除氟苯尼考（FLO）抗生素的光催化性能。研究了催化剂类型，光源类型，光催化剂质量（g），pH，FLO浓度（mg / L）和反应时间（min）的影响。根据结果​​，In ₂ O ₃ / Bi ₂ WO ₆摩尔比为2：1的降解性能最高。另外，分子动力学（MD）模拟结果表明，In ₂ O ₃表面吸附的FLO的相互作用能为-195.407 kJ / mol，Bi ₂ WO ₆表面吸附的FLO的相互作用能为-61.672 kJ / mol。从这些相互作用能值还可以看出，与Bi ₂ WO ₆相比，吸附在In ₂ O ₃表面的FLO具有更大的负E _int值和更强的相互作用。表面。通过实验获得的药物降解效率值的发现支持了这些结果。这项研究的结果表明，在0.05 g In ₂ O ₃ / Bi ₂ WO _6的条件下，催化剂的摩尔比为2：1，光催化过程是最佳的，当浓度为2：1时，光催化过程的最佳量为100μlH ₂ O ₂ 30％。在UVC下15分钟内在pH = 5时100（mg / L）FLO的光降解效率为99.99％。