“Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with
Nickel , DFT – Study”
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.