Vacancy Defects in Carbon Nanotubes for Hydrogen Storage

Authors

  • M. A. Al-Khateeb Physics Department, Faculty of Education and Science, Taiz University, Taiz, Yemen.
  • A. A. El-Barbary Physics Department, Faculty of Science, Jazan University, Jazan, Saudi Arabia: Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
  • M. A. Kamel Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
  • Kh. M. Eid Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt: Department of Physics, College of Science and Arts, Qassim University, Albukayriyah 52725, Saudi Arabia.

Keywords:

DFT, CNT, Hydrogen Storage, Vacancy defects, Adsorption Energy

Abstract

The hydrogen storage outside and inside carbon nanotube (CNT) has investigated at different positions using density functional theory (DFT) and applying 6-31g basis set. In addition, the effect of vacancy defects on hydrogen storage has been studied including mono-vacancy, di-vacancy and isolated monovacancy defects. The adsorption energy, HOMO (highest occupied molecular Orbital),
LUMO (lowest unoccupied molecular orbital), energy gap, dipole moment and Mullikan Analysis are discussed. The results show that hydrogen molecule cannot be stored inside the CNT. However, the hydrogen molecule prefers to be stored outside the nanotubes. The most candidate CNT for hydrogen storge is found to be mono-vacancy defected CNT with hydrogen adsorption energy -3.8 eV.

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Published

2023-07-30

Issue

Vol. 12 No. 3 (2023): JULY-SEPTEMBER 2023

Section

Articles

License

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.