Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
复制标题
ZnO纳米粒子光催化降解亚甲基蓝；
DOI：
10.29356/jmcs.v60i4.115
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Sajjad Mohebbi
中科院分区：
文献类型：
--
作者：
M. Irani;T. Mohammadi;Sajjad Mohebbi
目前的工作重点是从实验和理论的角度研究亚甲基蓝（MB）在ZnO纳米颗粒上的光催化降解和吸附性能。光反应在配备氪灯的 Pyrex 光反应器中进行。降解动力学根据 Langmuir-Hinshelwood 动力学模型进行解释。结果表明，伪一阶方程是最能拟合实验数据的模型。计算出吸附平衡常数值为0.128 L mg -1 。量子力学簇方法用于模拟 MB 在 ZnO (0001) 面上的吸附。使用密度泛函理论方法进行几何优化和振动分析。计算显示负电荷从基材转移到光催化剂。吸附能的计算值在化学吸附能的范围内。
The present work focuses on the photocatalytic degradation and adsorption properties of Methylene Blue (MB) on ZnO nanoparticles from experimental and theoretical points of view. The photoreaction is carried out in a Pyrex photoreactor, equipped with a Krypton lamp. The kinetics of the degradation is explained in terms of Langmuir-Hinshelwood kinetic model. The results show that the pseudofirst-order equation is the model that gives the best fit to the experimental data. The value of the adsorption equilibrium constant is calculated as 0.128 L mg -1 . The quantum mechanical cluster approach is used to model the adsorption of MB on the ZnO (0001) facet. Geometrical optimizations and vibrational analysis are performed using density functional theory methods. The calculations show a negative charge transfer from the substrate to the photocatalyst. The calculated value of the adsorption energy is in the range of chemical adsorption energies.