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Information Journal Paper

Title

Removal of Heavy Metal Ions from Water Using Functionalized Carbon Nanosheet: A Density-Functional Theory Study

Pages

  0-0

Abstract

 Background: Currently, a clean environment and human health have been regarded as the most important challenges of humankind,therefore, the ability of carbon-based nanomaterials as a new type of adsorbents in the removal of various pollutants from aqueous solutions has caused the widespread attention of research groups. Objectives: Carbon Nanosheet (CNS) and its amine-functionalized derivatives were considered to remove heavy metal ions (HMIs) (zinc(II) ion [Zn 2+ ]) from water. Methods: This theoretical study in the framework of Density-Functional Theory (DFT) was performed to gain insight into the HMIs (Zn 2+ ]/cadmium(II) ion [Cd 2+ ]/mercury(II) ion [Hg 2+ 2+ 2+ ) adsorption and removal by CNS and {(NH2)n-CNS (n = 1-2)}. The calculation level was hybrid DFT methods, such as wB97XD/lanl2dz. Results: Based on DFT calculations, more negative chemical potential value (-1. 827 eV), high global softness (0. 964 eV), low highest occupied molecular orbital (NH2)2-CNS lowest unoccupied molecular orbital-HMI gap, and more negative adsorption energy (range:-75 to-93 kJ mol /Cd /Hg-1 ) from water than other nanosheets. The HMIs adsorption was confi, rmed by the natural bond orbital and quantum theory of atoms in molecules. Conclusions: The CNS and amine-functionalized structures have a good ability for HMIs (Zn ) in (NH2)2-CNS demonstrated that this compound as a suitable adsorbent removed HMIs (Zn 2+ 2+ 2+ /Cd /Hg ) removal due to high chemical potential, electrophilicity, and adsorption energy.

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    APA: Copy

    Javarani, Leila, MALAKOOTIAN, MOHAMMAD, HASSANI, AMIR HESSAM, & JAVID, AMIR HOSSEIN. (2022). Removal of Heavy Metal Ions from Water Using Functionalized Carbon Nanosheet: A Density-Functional Theory Study. JUNDISHAPUR JOURNAL OF HEALTH SCIENCES, 14(2), 0-0. SID. https://sid.ir/paper/1001000/en

    Vancouver: Copy

    Javarani Leila, MALAKOOTIAN MOHAMMAD, HASSANI AMIR HESSAM, JAVID AMIR HOSSEIN. Removal of Heavy Metal Ions from Water Using Functionalized Carbon Nanosheet: A Density-Functional Theory Study. JUNDISHAPUR JOURNAL OF HEALTH SCIENCES[Internet]. 2022;14(2):0-0. Available from: https://sid.ir/paper/1001000/en

    IEEE: Copy

    Leila Javarani, MOHAMMAD MALAKOOTIAN, AMIR HESSAM HASSANI, and AMIR HOSSEIN JAVID, “Removal of Heavy Metal Ions from Water Using Functionalized Carbon Nanosheet: A Density-Functional Theory Study,” JUNDISHAPUR JOURNAL OF HEALTH SCIENCES, vol. 14, no. 2, pp. 0–0, 2022, [Online]. Available: https://sid.ir/paper/1001000/en

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