Ahmed Mohammad Tanvir, Roy Debashis, Roman Abdullah Al, Islam Shariful, Ahmed Farid
Department of Physics, Jashore University of Science and Technology, Jashore, Bangladesh.
Department of Physics, Jahangirnagar University, Dhaka, Bangladesh.
Phys Chem Chem Phys. 2023 Nov 29;25(46):32261-32272. doi: 10.1039/d3cp04225a.
Heavy metal removal from polluted environments is one of the vital research areas for better and healthier living. In this research, C and BN nanocage-like quantum dots are investigated for heavy metal (Cr) removal applications density functional theory calculations. The adsorption of up to two Cr atoms has been studied in both air and a water medium. The adsorption of Cr atoms results in significant structural deformation of the adsorbents with a high adsorption energy of -8.74 and -5.77 eV for C and BN nanostructures, respectively, which is further increased with an increasing number of Cr atoms. All adsorbents and complex structures showed real vibrational frequencies. Mulliken charge and electrostatic potential analysis reveal a significant charge transfer between adsorbate-adsorbent. The adsorption process causes a decrease in the energy gap of the adsorbents. All the reactions in this study were spontaneous and thermodynamically ordered. QTAIM analysis verifies that the interactions of the adsorbents with Cr atoms are strong partial covalent. The study's findings make C and BN nanostructures potential candidates for Cr-detection and removal applications.
从污染环境中去除重金属是实现更美好、更健康生活的重要研究领域之一。在本研究中，通过密度泛函理论计算，对C和BN纳米笼状量子点在重金属（Cr）去除应用方面进行了研究。在空气和水介质中均研究了多达两个Cr原子的吸附情况。Cr原子的吸附导致吸附剂发生显著的结构变形，C和BN纳米结构对Cr原子的吸附能分别高达-8.74 eV和-5.77 eV，且随着Cr原子数量的增加而进一步增大。所有吸附剂和复合结构均显示出真实的振动频率。Mulliken电荷和静电势分析表明吸附质与吸附剂之间存在显著的电荷转移。吸附过程导致吸附剂的能隙减小。本研究中的所有反应都是自发的且在热力学上是有序的。QTAIM分析证实吸附剂与Cr原子之间的相互作用是强部分共价作用。该研究结果使C和BN纳米结构成为Cr检测和去除应用的潜在候选材料。
