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“Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with Nickel , DFT – Study”
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  • H. Taha,
  • atef elmahdy,
  • Fatma El Shemy,
  • Mohammed Hassan
H. Taha
Ain Shams University Faculty of Education
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atef elmahdy
Ain Shams University Faculty of Education
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Fatma El Shemy
Ain Shams University Faculty of Education
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Mohammed Hassan
Ain Shams University Faculty of Education
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Abstract

Hydrogen is regarded as one of the most potential sustainable energy sources in the future. applications including transportation. Still, the event of materials for its storage is difficult notably as a fuel in vehicular transport. Nanocones are a promising hydrogen storage material. Silicon, germanium, and tin carbide nanocones have recently been proposed as promising hydrogen storage materials. In the present study, we have investigated the hydrogen storage capacity of iC,GeC and SnC nanocones functionalized with Ni. The functionalized Ni a are found to be adsorbed on iCNC,GeCNC and SnCNC with an adsorption energy of -5.56, -6.70 and -4.25 eV. The functionalized iCNC,GeCNC and SnCNC bind up to seven, six and four molecules of hydrogen with the adsorption energy of (-0.34, -0.35 and -0.26 eV) and an average desorption temperature of around 434, 447 and 332K (ideal for fuel cell applications). The SiC, GeC, and SnC nanocones systems exhibit a maximum gravimetric storage capacity of 12.51, 7.78 and 4.08 wt%. We suggested that Ni- SiCNC and Ni- GeCNC systems can act as potential H2 storage device materials because of their higher H2 uptake capacity as well as there with strong interaction adsorbed hydrogen molecules than Ni- SnCNC systems. The hydrogen storage reactions are characterized in terms of the charge transfer, the partial density of states (PDOS), frontier orbital band gaps, isosurface plots, and electrophilicity are calculated for the functionalized and hydrogenated SiC,GeC and SnC nanocones.
12 Jun 2022Submitted to International Journal of Quantum Chemistry
13 Jun 2022Submission Checks Completed
13 Jun 2022Assigned to Editor
14 Jul 2022Reviewer(s) Assigned
13 Aug 2022Review(s) Completed, Editorial Evaluation Pending
16 Aug 2022Editorial Decision: Revise Minor
23 Aug 20221st Revision Received
24 Aug 2022Submission Checks Completed
24 Aug 2022Assigned to Editor
24 Aug 2022Reviewer(s) Assigned
17 Sep 2022Review(s) Completed, Editorial Evaluation Pending
19 Sep 2022Editorial Decision: Revise Minor
25 Sep 20222nd Revision Received