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Zhu, J., Yu, Z., Burkhard, G.F., Hsu, C.M., Connor, S.T., Xu, Y., Wang, Q., McGehee, M., Fan, S. and Cui, Y. (2009) Optical Absorption Enhancement in Amorphous Silicon Nanowire and Nanocone Arrays. Nano Letters, 9, 279-282.
https://doi.org/10.1021/nl802886y

has been cited by the following article:

• TITLE: DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier

  AUTHORS: Ahlam Abdulmonem Ahmed EL-Barbary, Mohammed Ahmed Alkhateeb

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

  JOURNAL NAME: Graphene, Vol.10 No.4, November 12, 2021

  ABSTRACT: 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.