Hmoudah Maryam, El-Qanni Amjad, Abuhatab Saqr, Marei Nedal N, El-Hamouz Amer, Tarboush Belal J Abu, Alsurakji Ihab H, Baniowda Hanaa M, Russo Vincenzo, Di Serio Martino
Department of Chemical Engineering, An-Najah National University, P.O. Box 7, Nablus, West Bank, Palestine.
Department of Chemical Sciences, University of Naples Federico II, Naples, Italy.
Environ Sci Pollut Res Int. 2022 Nov;29(51):77992-78008. doi: 10.1007/s11356-022-21368-7. Epub 2022 Jun 11.
In this work, the effective adsorption and the subsequent photodegradation activity, of TiO brookite nanoparticles, for the removal of anionic dyes, namely, Alizarin Red S (ARS) and Bromocresol Green (BCG) were studied. Batch adsorption experiments were conducted to investigate the effect of both dyes' concentration, contact time, and temperature. Photodegradation experiments for the adsorbed dyes were achieved using ultraviolet light illumination (6 W, λ = 365 nm). The single adsorption isotherms were fitted to the Sips model. The binary adsorption isotherms were fitted using the Extended-Sips model. The results of adsorption isotherms showed that the estimated maximum adsorption uptakes in the binary system were around 140 mg g and 45.5 mg g for ARS and BCG, respectively. In terms of adsorption kinetics, the uptake toward ARS was faster than BCG molecules in which the equilibrium was obtained in 7 min for ARS, while it took 180 min for BCG. Moreover, the thermodynamics results showed that the adsorption process was spontaneous for both anionic dyes. All these macroscopic competitive adsorption results indicate high selectivity toward ARS molecules in the presence of BCG molecules. Additionally, the TiO nanoparticles were successfully regenerated using UV irradiation. Moreover, molecular dynamics computational modeling was performed to understand the molecules' optimum coordination, TiO geometry, adsorption selectivity, and binary solution adsorption energies. The simulation energies distribution exhibits lower adsorption energies for ARS in the range from - 628 to - 1046 [Formula: see text] for both single and binary systems. In addition to that, the water adsorption energy was found to be between - 42 and - 209 [Formula: see text].
在本研究中，对板钛矿型TiO₂纳米颗粒去除阴离子染料茜素红S（ARS）和溴甲酚绿（BCG）的有效吸附及后续光降解活性进行了研究。进行了批量吸附实验，以研究染料浓度、接触时间和温度的影响。使用紫外光照射（6 W，λ = 365 nm）对吸附的染料进行光降解实验。将单吸附等温线拟合到Sips模型。使用扩展Sips模型拟合二元吸附等温线。吸附等温线结果表明，在二元体系中，ARS和BCG的估计最大吸附量分别约为140 mg/g和45.5 mg/g。在吸附动力学方面，对ARS的吸附比BCG分子快，ARS在7分钟内达到平衡，而BCG则需要180分钟。此外，热力学结果表明，两种阴离子染料的吸附过程都是自发的。所有这些宏观竞争吸附结果表明，在BCG分子存在下，对ARS分子具有高选择性。此外，TiO₂纳米颗粒通过紫外线照射成功再生。此外，进行了分子动力学计算建模，以了解分子的最佳配位、TiO₂几何结构、吸附选择性和二元溶液吸附能。模拟能量分布显示，在单体系和二元体系中，ARS的吸附能在-628至-1046[公式：见原文]范围内较低。此外，发现水的吸附能在-42至-209[公式：见原文]之间。
