Abstract
Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.
Highlights
Hydrogen is a promising alternative to the currently-used fossil fuels mainly due to its high energy efficiency and lower environmental burden in comparison with classical fuels such as gasoline [1,2,3,4].Its technological applications are limited owing to its low volumetric energy density [5]
The present computational study has considered the adsorption of hydrogen on the pristine and configuration 1 and stronger than the adsorption calculated for the other modified or pristine defective surfaces of C60 using density functional theory together with dispersion
In order to increase the efficacy of adsorption, the surface of C60 was modified by encapsulating, doping and supporting a single Ru atom
Summary
Hydrogen is a promising alternative to the currently-used fossil fuels mainly due to its high energy efficiency and lower environmental burden in comparison with classical fuels such as gasoline [1,2,3,4].Its technological applications are limited owing to its low volumetric energy density [5]. Buckyball structured fullerenes (C60 ) are candidate materials for the adsorption of hydrogen as they have open structures and are chemically inert [15,16]. They have very high mechanical stability at higher pressures and temperatures [17]. Surface modification via metal adsorption or doping has been considered both experimentally and theoretically for the adsorption of atoms and molecules in order to use the modified surface as a catalyst support [18,19,20,21,22,23,24,25,26,27,28]. A theoretical study by Shin et al [29]
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