H2 adsorption in Ni and passivated Ni doped 4 Å single walled carbon nanotube

• Published in: International journal of hydrogen energy 2013-06, Vol.38 (18), p.7376-7381
• Main Authors: Seenithurai, S., Kodi Pandyan, R., Vinodh Kumar, S., Mahendran, M.
• Format: Article
• Language: English
• Subjects: Adsorption; Alternative fuels. Production and utilization; Applied sciences; Binding energy; Carbon; Carbon nanotube; Charge; Charge transfer; Density of states; DFT; Energy; Exact sciences and technology; Fuels; Hydrogen; Hydrogen storage; Nickel; Single wall carbon nanotubes
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2013.04.085

Adsorption binding energies have been calculated for Nickel-doped single-walled carbon nanotubes (CNTs). Density Functional Theory (DFT) with double numerical polarization (DNP) has been used for finding the total energies of the structures. It is found that the Nickel doped CNTs show fluctuation in the binding energies of hydrogen adsorption which is overcome by passivating the Nickel atom with two hydrogen atoms. The density of states (DOS) and Mullikan atomic charge analysis have been carried to confirm the charge transfer from Ni to the carbon atoms of the CNT. The smallest CNT (diameter ≈ 4 Å) with the chirality of (5,0) has been taken for hydrogen adsorption studies. Geometry optimization shows that Ni atom prefers bridge site rather than the centre of the hexagon. The H2 binding energies obtained in the present study reveal that desorption would take place above room temperature in Ni doped (5,0) CNTs. •H2 adsorption in the (5,0) CNT is analyzed.•The binding energies of H2 adsorption is calculated for CNT-Ni system.•Passivating Ni atom H atoms stabilize the H2 adsorption binding energies.