Vol 7, No 8 (2016) > Mechanical Engineering >

Improving Hydrogen Physisorption Energy using SWCNTS through Structure Optimization and Metal Doping Substitution

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


Abstract: The effect of metal
doping on the hydrogen physisorption energy of a single walled carbon nanotube
(SWCNT) is investigated. Unlike many previous studies that treated metal doping
as an ionic or charged element, in this study, lithium and magnesium are doped
to an SWCNT as a neutral charged by substituting boron on the SWCNT (Boron
substituted SWCNT). Using ab initio electronic structure calculations, the
interaction potential energies between hydrogen molecules and adsorbent
materials were obtained. The potential energies were then represented in an
equation of potential parameters as a function of SWCNT diameters in order to
obtain the most precise potential interaction model. Molecular dynamics
simulations were performed on a canonical ensemble to analyze hydrogen gas
adsorption on the inner and outer surfaces of the SWCNT. The isosteric heat of
the physical hydrogen adsorption on the SWCNT was estimated to be 1.6
kcal/mole, decreasing to 0.2 kcal/mole in a saturated surface condition. The
hydrogen physisorption energy on SWCNT can be improved by doping lithium and
magnesium on Boron substituted SWCNT. Lithium-Boron substituted SWCNT system
had a higher energy physisorption that was 3.576 kcal/mole compared with SWCNT
1.057–1.142 kcal/mole. Magnesium-Boron substituted SWCNT system had the highest
physisorption energy that was 7.396 kcal/mole. However, since Magnesium-Boron
substituted SWCNT system had a heavier adsorbent mass, its physisorption
capacity at ambient temperature and a pressure of 120 atm only increased from
1.77 wt% for the undoped SWCNT to 2.812 wt%, while Lithium-Boron substituted
SWCNT system reached 4.086 wt%.
Keywords: Adsorption; Hydrogen; Metal Doping; Physisorption energy; SWCNT

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