Graphene, 2021, 10, 49-60 https://www.scirp.org/journal/graphene ISSN Online: 2169-3471 ISSN Print: 2169-3439 DOI: 10.4236/graphene.2021.104004 Oct. 18, 2021 49 Graphene DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier Ahlam Abdulmonem Ahmed EL-Barbary 1,2 , Mohammed Ahmed Alkhateeb 3* 1 Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt 2 Physics Department, Faculty of Science, Jazan University, Jazan, Saudi Arabia 3 Physics Department, Faculty of Education and Science, Taiz University, Taiz, Yemen Abstract We have investigated the high capacity of Selenium atom (Se) doped nano- cones 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 hydro- gen 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-Si 34 C 41 H 9 -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 increas- ing the electron density around the Se atom and leading to increase the hy- drogen storage capacity. The new understanding of highly efficient hydrogen storage for doped Se-SiCNCs, will be useful for the future synthesis of nan- cones with high performance for H 2 energy storage. Keywords CNCs, BNNCs, SiCNCs, DFT, Hydrogen Adsorption, Hydrogen Storage, Se-NCs 1. Introduction With the consumption of fossil fuels and the increasing environmental pollu- tion, people urgently need to find a new type of clean, sustainable and environ- mentally friendly energy to replace the traditional energy carriers [1]-[10]. The How to cite this paper: EL-Barbary, A.A.A. and Alkhateeb, M.A. (2021) DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier. Gra- phene, 10, 49-60. https://doi.org/10.4236/graphene.2021.104004 Received: September 19, 2021 Accepted: October 15, 2021 Published: October 18, 2021 Copyright © 2021 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0). http://creativecommons.org/licenses/by/4.0/ Open Access