Al-decorated carbon nanotube as the molecular hydrogen storage medium

作者：Seenithurai S; Pandyan R Kodi; Kumar S Vinodh; Saranya C; Mahendran M^*

来源：International Journal of Hydrogen Energy, 2014, 39(23): 11990-11998.

DOI：10.1016/j.ijhydene.2014.05.184

• CNT
• Hydrogen storage
• Adsorption
• DFT
• Binding energy
• Density of states

Al-decorated, single-walled carbon nanotube has been investigated for hydrogen storage applications by using Density Functional Theory (DFT) based calculations. Single Al atom-decorated on (8,0) CNT adsorbs upto six H-2 molecules with a binding energy of 0.201 eV/H-2. Uniform decoration of Al atom is considered for hydrogen adsorption. The first Al atom has a binding energy of 1.98 eV on (8,0) CNT and it decreases to 1.33 eV/Al and 0.922 eV/Al respectively, when the number of Al atoms is increased to four and eight. Each Al atom in (8,0) CNT-8Al adsorbs four H-2 molecules, without clustering of Al atoms, and the storage capacity reaches to 6.15 wt%. This gravimetric storage capacity is higher than the revised 2015 target of U.S Department of Energy (DOE). The average adsorption binding energy of H-2 in (8,0) CNT-8(Al+4H(2)), i.e. 0.214 eV/H-2, lies between 0.20 and 0.60 eV/H-2 which is required for adsorbing and desorbing H-2 molecules at near ambient conditions. Thus, Al-decorated (8,0) CNT is proposed as a good hydrogen storage medium which could be useful for onboard automobile applications, at near ambient conditions.

• 出版日期2014-8-4