Browsing by Author "Khurmy, Samia Mahdi Ali"

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Study of Structures and Properties of Pure and Functionalized nanosheets and nanocones for Environmental Applications
(Jazan University, 2024) خرمي, سامية مهدي علي; Khurmy, Samia Mahdi Ali; Adawi, Hind; EL-Barbary, Ahlam
Hydrogen energy is one of the promising non-polluting and renewable energy sources. In addition, the scientific research of Saudi Arabia Vision 2030 also concerns and supports the area of energy and health research fields. In relation to that the hydrogenation mechanisms of single and dimer nanocones are investigated in addition to the effect of hydrogenation on their band gaps. The hydrogen adsorption is performed using G09W and applying Density Functional Theory (DFT) on single nanocones (CNCs, BNNCs, and SiCNCs) and dimer nanocones (SiCt1C and SiCt2C). The obtained results show that the adsorption of hydrogen on single nanocones is done through chemisorption mechanism in all nanocones, except for BNNC_type2_N_H single nanocones where it is done through physisorption mechanism. The lowest and highest adsorption energies of -3.51 eV and 1.12 eV are found for SICNC_type1_Si_H_out and BNNC_type2_N_H_in single nanocones, respectively. However, the adsorption of a hydrogen atom on SiCt1C and SiCt2C dimer nanocones always occurs through a chemisorption mechanism. The calculated adsorption energies inside and outside the SiCt1C dimer nanocone on Si are -2.71 eV and -1.45 eV, respectively, whereas on C atoms they are VII found to be -1.93 eV and -2.84 eV, respectively. The calculated adsorption energies inside and outside the SiCt2C dimer nanocone on Si are -2.39 eV and -1.11 eV, respectively, whereas on C atoms they are -1.41 eV and -1.92 eV, respectively. Furthermore, the energy gaps of single and dimer nanocones are found to be reduced by hydrogenation. The single CNCs, BNNCs, and SiCNCs are found to have a wide range of percentage variation in band gap from 0% to 72%, whereas dimer nanocones SiCt1C and SiCt2C are found to have a small range from 1% to 20%.
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