Molecular modeling analyses for the effect of alkali metal oxides on graphene
Ibrahim, Medhat A.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; El-Khodary, Sherif A.; Morsy, Mohamed; Refaat, Ahmed; Yahia, Ibrahim S.; Zahran, Heba Y.;
Abstract
© 2018 by the authors. Alkali metal oxides such as CaO, MgO and SrO interacted with graphene. CaO was interacted with graphene through O then through Ca atoms. Graphene is supposed to interact with 1 CaO; 2 CaO; 3 CaO and 4 CaO molecules attached to its corner atoms. Additionally, CaO interacted with graphene through the middle atom of graphene through O of CaO. Each structure is supposed to interact with H2S, then two important physical quantities were calculated, namely total dipole moment and HOMO/LUMO band gap energy at B3LYP/3-21g* level of theory. Results indicated that the total dipole moment of modified graphene is increased while its HOMO/LUMO band gap energy is decreased. This enhances the ability for modified graphene to interact with H2S. The lowest bandgap energy (0.1703 eV) was corresponding to 2 MgO/graphene, while the highest total dipole moment (68.6390 Debye) was corresponding to 2 SrO/graphene-H2S. Results indicated the suitability of modified graphene to act as a sensor for H2S.
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| Title | Molecular modeling analyses for the effect of alkali metal oxides on graphene | Authors | Ibrahim, Medhat A.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; El-Khodary, Sherif A.; Morsy, Mohamed; Refaat, Ahmed; Yahia, Ibrahim S.; Zahran, Heba Y. | Keywords | B3LYP/3-21g*;MO/graphene;MO;H S 2;Gas sensor | Issue Date | 15-Oct-2018 | Journal | Biointerface Research in Applied Chemistry | Scopus ID | 2-s2.0-85055195262 |
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