Author(s)

Ahlam Abdulmonem Ahmed EL-Barbary^1,2, Mohammed Ahmed Alkhateeb^3*

¹Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt.
²Physics Department, Faculty of Science, Jazan University, Jazan, Saudi Arabia.
³Physics Department, Faculty of Education and Science, Taiz University, Taiz, Yemen.

We have investigated the high capacity of Selenium atom (Se) doped nanocones surfaces as hydrogen storage systems. Hydrogen is a clean source of energy and it is derived from diverse domestic and sustainable resources. Hence, it can use as a viable alternative to fossil fuels. Therefore, the hydrogen storage on pure and doped Se-CNCs, BNNCs and SiCNCs was studied by density functional theory (DFT) method. The obtained results show that the lowest adsorption energy and the highest surface reactivity are -31.03 eV and 39.73 Debye for Se-Si₃₄C₄₁H₉-M1 with disclination angle 300°, respectively. Therefore, one can conclude that the doped Se-SiCNCs are good candidate for hydrogen storage. This finding was also confirmed by using the molecular orbital analysis. It is found that doping NCs with Se atom results in increasing the electron density around the Se atom and leading to increase the hydrogen storage capacity. The new understanding of highly efficient hydrogen storage for doped Se-SiCNCs, will be useful for the future synthesis of nancones with high performance for H₂ energy storage.

CNCs, BNNCs, SiCNCs, DFT, Hydrogen Adsorption, Hydrogen Storage, Se-NCs

EL-Barbary, A. and Alkhateeb, M. (2021) DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier. Graphene, 10, 49-60. doi: 10.4236/graphene.2021.104004.