Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh, 160014, India.
Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh, 160014, India.
J Mol Graph Model. 2023 Nov;124:108566. doi: 10.1016/j.jmgm.2023.108566. Epub 2023 Jul 16.
The primary goal of the current research is to describe an effective and eco-friendly adsorbent for the removal of aquatic micropollutants. The design of the cellulose-modified zinc oxide (ZnO) nanocomposite was successfully carried out by density functional calculations. The proposed structures of the constituent and composite materials were confirmed using formation energy (E), frontier orbitals, band gaps (E), density of state (DOS) plots, natural bond orbitals (NBO), and UV-Vis spectral analysis. The cellulose/(ZnO) composite was further used for the adsorption of different heavy metal ions such as Hg(II), Pb(II), Cd(II), Ni(II), and As(III) through calculation of electronic and optical properties. The values of the adsorption energy (E) show that the As(III) interacted better with the composite in both phases, i.e., gas (-806.98 kcal/mol) and aqueous (-491.66 kcal/mol). The analysis of frontier molecular orbital data exhibited a decrease in the E of composite@metal ion complexes. The high negative value of the solvation energies (ΔE) indicates the suitability of composite@metal ions in an aqueous environment. The nature of interactions between metal ions and the composite unit is analyzed by noncovalent interactions (NCI) and the quantum theory of atoms in molecules (QTAIM). The theoretical results of the present study show the feasibility of the cellulose/(ZnO) composite for the removal of heavy metal ions and provide useful information to experimentalists to treat contaminated water.
本研究的主要目的是描述一种用于去除水生微污染物的有效且环保的吸附剂。通过密度泛函计算成功设计了纤维素改性氧化锌（ZnO）纳米复合材料。利用形成能（E）、前沿轨道、能带隙（E）、态密度（DOS）图、自然键轨道（NBO）和 UV-Vis 光谱分析等方法对组成和复合材料的结构进行了验证。通过计算电子和光学性质，进一步将纤维素/（ZnO）复合材料用于吸附不同的重金属离子，如 Hg(II)、Pb(II)、Cd(II)、Ni(II)和 As(III)。吸附能（E）的值表明，As(III)在气相（-806.98 kcal/mol）和水相（-491.66 kcal/mol）中与复合材料的相互作用更好。前沿分子轨道数据的分析表明，复合金属离子配合物的 E 降低。高负的溶剂化能（ΔE）值表明复合金属离子在水相环境中的适用性。通过非共价相互作用（NCI）和原子分子量子理论（QTAIM）分析了金属离子与复合材料单元之间的相互作用性质。本研究的理论结果表明，纤维素/（ZnO）复合材料去除重金属离子的可行性，并为实验人员提供了处理受污染水的有用信息。
