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.
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