Department of Chemical Engineering
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Item Adsorption of hydrogen on single-walled carbon nanotubes with defects(Elsevier, 2015-10) Ghosh, SarbaniWe present molecular dynamics (MD) simulations and density functional theory (DFT) calculations of hydrogen adsorption on single-walled carbon nanotubes (SWCNT) with various kinds of defects. The nature of defects, which is characterized here by the number of carbon atoms present in a ring on the surface of nanotube, plays a significant role in determining the hydrogen adsorption capacity of the SWCNT. Nanotubes containing the Stone–Wales defect with 5 and 8-member rings were found to have the largest hydrogen adsorption ability that increases further with the number of rings with such defects. Whereas, the presence of defects with 5, 3-5-8-member rings and the Stone–Wales defect with 5 and 7-member rings decreases the adsorption ability of the defective SWCNT significantly with respect to defect-free nanotubes. Our results indicate that the huge discrepancies in hydrogen storage capacities of SWCNT reported in the literature could be attributed to the nature of defects present in nanotubes. DFT calculations also reveal that the adsorption energy depends not only on the nature and number of defects present on the surface of nanotube but also on the equilibrium structure of rings.Item Hydrogen storage in Titanium-doped single-walled carbon nanotubes with Stone-Wales defects(Elsevier, 2017) Ghosh, SarbaniThe hydrogen storage capacity of Titanium-doped single-walled carbon nanotubes (SWCNT) containing the Stone-Wales 5,8 defects was studied using molecular dynamics simulations. The equilibrium doping sites and their stability were estimated using density functional theory. Although introduction of structural defects and dopant atom decreases the formation and cohesive energies, the drop in these energies is not large enough to hinder the thermodynamic feasibility of formation of these structures. Moreover, we observed that the stability of SWCNTs, where Ti is doped by replacing two carbon atoms is similar to that of the defect-free nanotube. This particular novel configuration (D5) was also obtained by rearranging the bonds in the 5 and 8-member rings of the Stone-Wales defect. Doping Ti on the defective rings has a more significant effect on the adsorption of hydrogen than doping on the regular 6-member rings. The D5 SWCNT showed the highest gravimetric and volumetric storage capacities at a temperature of 298K and a moderate pressure of 140atm. We also compared the performance of the D5 SWCNT with a recently reported Ti-doped porphyrin SWCNT and observed that the storage capacity of the D5 SWCNT was significantly higher at similar conditions. Our results suggest that Ti-doped SWCNTs with the Stone-Wales (5,8) defects show a promising potential to meet the ultimate goal set by the US Department of Energy for hydrogen storage.Item Beryllium-doped single-walled carbon nanotubes with Stone-Wales defects: A promising material to store hydrogen at room temperature(Elsevier, 2017-09) Ghosh, SarbaniHydrogen storage in single-walled carbon nanotubes containing the Stone-Wales defects and doped with metal atoms (titanium and beryllium) has been studied using molecular dynamics simulations and density functional theory calculations. Although, Be is known to be toxic at high temperatures, Be-doped SWCNT shows a promising potential to exceed the DOE target at moderate temperatures and pressures. One of the major advantages of doping Be is its lower atomic weight, which increases the gravimetric storage capacity compared to SWCNTs doped with heavy-wight Ti atoms. In addition, the binding energy of Be is higher than that of Ti, which enhances the capture of hydrogen molecules. The gravimetric and volumetric storage capacities depend not only on the dopant atom but also on the location of doping. SWCNTs in which Be is doped on the octagonal ring of the Stone-Wales defects exhibits higher storage capacity than Be doped on defect-free SWCNTs. At room temperature (298 K), the storage capacity of Be-doped SWCNT containing the Stone-Wales defect exceeds the DOE target of 5.5 wt% (gravimetric) and 40 g H2/L (volumetric) at a pressure of 267 atm, which is significantly lower than that used in high pressure vessels.