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A quantum chemical study on the adsorption of halogen oxyanions and some heavy metals on graphene and graphene-based nanomaterials / Sara Mahmoud Mahmoud Mahmoud ; Supervised Sabry Eltaher Ahmed , Khaled Elsayed Elkelany

By: Contributor(s): Material type: TextTextLanguage: English Publication details: Cairo : Sara Mahmoud Mahmoud Mahmoud , 2020Description: 148 P. : charts ; 25cmOther title:
  • دراسة كيميائية كمية على امتزاز الأنيونات الأوكسى هالوجينية وبعض المعادن الثقيلة على الجرافين والمواد النانومترية القائمة عليه [Added title page title]
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Dissertation note: Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry Summary: In the present thesis,the adsorption of chlorine oxyanions (hypochlorite (ClO{u203E}),chlorite (ClO₂{u₂₀₃E}), chlorate (ClO₃{u₂₀₃E}),and perchlorate (ClO₄{u₂₀₃E}) and some heavy metals (Cd and Pb) on the surface of graphene-based nanomaterials has been theoretically investigated using high level ab initio calculations. First, the anion-{uF070} interaction involving electron-rich benzene ring and chlorine oxyanions has been considered in order to understand its existence and nature. The performance of a total of 12 DFT functionals and their dispersion-corrected DFT-D3 functionals as well as the second-order Møller{u2013}Plesset (MP2) method in predicting the binding energies of C₆H₆-ClOx{u203E} (x = 1{u2013}4) complexes is justified in comparison with the benchmark CCSD(T)/CBS method. An assessment of the accuracy of various wavefunction-based symmetry-adapted perturbation theory (SAPT) methods for the prediction of interaction energies is carried out. The results showed unexpected anion binding to the {uF070}{uF02D}system of benzene ring as a result of a dominant dispersion energy contribution, which is correlated with the polarizability of oxyanions. Among the studied DFT functionals, M06-2X-D3 method is found to have the best performance
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Thesis Thesis قاعة الرسائل الجامعية - الدور الاول المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.M.Sc.2020.Sa.Q (Browse shelf(Opens below)) Not for loan 01010110081460000
CD - Rom CD - Rom مخـــزن الرســائل الجـــامعية - البدروم المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.M.Sc.2020.Sa.Q (Browse shelf(Opens below)) 81460.CD Not for loan 01020110081460000

Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry

In the present thesis,the adsorption of chlorine oxyanions (hypochlorite (ClO{u203E}),chlorite (ClO₂{u₂₀₃E}), chlorate (ClO₃{u₂₀₃E}),and perchlorate (ClO₄{u₂₀₃E}) and some heavy metals (Cd and Pb) on the surface of graphene-based nanomaterials has been theoretically investigated using high level ab initio calculations. First, the anion-{uF070} interaction involving electron-rich benzene ring and chlorine oxyanions has been considered in order to understand its existence and nature. The performance of a total of 12 DFT functionals and their dispersion-corrected DFT-D3 functionals as well as the second-order Møller{u2013}Plesset (MP2) method in predicting the binding energies of C₆H₆-ClOx{u203E} (x = 1{u2013}4) complexes is justified in comparison with the benchmark CCSD(T)/CBS method. An assessment of the accuracy of various wavefunction-based symmetry-adapted perturbation theory (SAPT) methods for the prediction of interaction energies is carried out. The results showed unexpected anion binding to the {uF070}{uF02D}system of benzene ring as a result of a dominant dispersion energy contribution, which is correlated with the polarizability of oxyanions. Among the studied DFT functionals, M06-2X-D3 method is found to have the best performance

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