TY - JOUR
T1 - Functionalization of single-walled carbon nanotube with borane for hydrogen storage
AU - Surya, V. J.
AU - Iyakutti, K.
AU - Rajarajeswari, M.
AU - Kawazoe, Y.
N1 - Funding Information:
The authors K.I. and V.J.S thank the Asian Office of Aerospace Research and Development for the Project grant (No. AOARD-08-4017) and Dr. R. Ponnappan, the Project Manager. The authors K.I. and M.R. thank the University Grants Commission for the project under University with Potential for Excellence (UPE). The authors would like to express their sincere thanks to the crew of Centre for Computational Materials Science at the Institute for Materials Research, Tohoku University for their continuous support and making Hitachi SR11000 supercomputer, available for computational work.
PY - 2009/6
Y1 - 2009/6
N2 - In this first principles study, we report the high storage capacity exhibited by (5,5) single-walled carbon nanotube functionalized with BH3 for two different coverages. Being light weight and hydrogen rich, BH3 is able to adsorb H2 molecules in the vicinity of carbon nanotube. While BH3 is chemisorbed on the carbon nanotube, H2 are physisorbed on the (CNT+BH3) complex. On half coverage of BH3 molecules, single-walled carbon nanotube can adsorb 6.8 wt% of hydrogen and the wt% is increased to 11.5 for full coverage. In both cases each BH3 can bind up to 4H2 molecules with the binding energy in the range recommended for efficient hydrogen storage medium.
AB - In this first principles study, we report the high storage capacity exhibited by (5,5) single-walled carbon nanotube functionalized with BH3 for two different coverages. Being light weight and hydrogen rich, BH3 is able to adsorb H2 molecules in the vicinity of carbon nanotube. While BH3 is chemisorbed on the carbon nanotube, H2 are physisorbed on the (CNT+BH3) complex. On half coverage of BH3 molecules, single-walled carbon nanotube can adsorb 6.8 wt% of hydrogen and the wt% is increased to 11.5 for full coverage. In both cases each BH3 can bind up to 4H2 molecules with the binding energy in the range recommended for efficient hydrogen storage medium.
KW - Binding energy
KW - Borane
KW - Carbon nanotubes
KW - Hydrogen storage medium
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U2 - 10.1016/j.physe.2009.03.007
DO - 10.1016/j.physe.2009.03.007
M3 - Article
AN - SCOPUS:67349109140
SN - 1386-9477
VL - 41
SP - 1340
EP - 1346
JO - Physica E: Low-Dimensional Systems and Nanostructures
JF - Physica E: Low-Dimensional Systems and Nanostructures
IS - 7
ER -