Vol 7, No 2 (2016) > Mechanical Engineering >

Optimization of Hydrogen Storage Capacity by Physical Adsorption on Open-ended Single-walled Carbon Nanotube as Diameter Function

Nasruddin Nasruddin, Engkos A. Kosasih, Budhi Kurniawan, Supriyadi Supriyadi, I. A. Zulkarnain



In this paper, we
perform combination methods of semi-empirical research, a theoretical approach,
and force-matching to determine the optimum adsorption capacity on an
open-ended single-walled carbon nanotube (SWCNT) as a diameter function. Using
a semi-empirical study, we can determine the value of monolayer coverage and
isosteric heat of adsorption from available thermodynamic data. By completing
the semi-empirical study, we carried out quantum mechanical calculations to
determine the adsorption energy on the interior and exterior of SWCNTs.
Furthermore, monolayer coverage, specific surface area, and maximum adsorption
capacity as the main quantity in the adsorption process was estimated using the
combination method of force-matching and a classical Lennard-Jones potential model. Hydrogen
physisorption was investigated on zig-zag SWCNTs at conditions for a pressure
range of 0.1 to 10 MPa at 233 K and 298.15 K temperature. The adsorption of all
data can be explained with the Toth model. The results shows the
SWCNT exterior physisorption energy range between 1.35 to 1.62 kcal/mol. The interior range from 1.22 to
2.43 kcal/mol.
With a wide degree of temperature and pressure variations, we obtained an
optimum SWCNT diameter of 8-12 Å . At the optimum diameter maximum adsorption
capacity, we achieved 1.75 wt% at 233 K and an operating pressure of 10 MPa.

Keywords: Adsorption energy; Hydrogen; Isotropic; Monolayer coverage; SWCNT

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