TY - JOUR
T1 - Prediction of energetically optimal single-walled carbon nanotubes for hydrogen physisorption
AU - Fan, W. J.
AU - Zhang, R. Q.
AU - Teo, Boon K.
AU - Aradi, B.
AU - Frauenheim, Th
PY - 2009
Y1 - 2009
N2 - Hydrogen storage by carbon nanotubes (CNTs) is a challenging issue still in debate. Using an approximate density functional method augmented with a van der Waals dispersion term, we have shown that there are binding maxima for H 2 /single-walled carbon nanotube (SWCNT) complexes at (5, 5) and (8, 0) tubes for armchair and zigzag CNTs, respectively, with binding energies around three times as large as that of H2 on graphene surface. We predict that SWCNTs with diameters of 6-7 Å are energetically optimal candidates for physisorption of molecular hydrogen. © 2009 American Institute of Physics.
AB - Hydrogen storage by carbon nanotubes (CNTs) is a challenging issue still in debate. Using an approximate density functional method augmented with a van der Waals dispersion term, we have shown that there are binding maxima for H 2 /single-walled carbon nanotube (SWCNT) complexes at (5, 5) and (8, 0) tubes for armchair and zigzag CNTs, respectively, with binding energies around three times as large as that of H2 on graphene surface. We predict that SWCNTs with diameters of 6-7 Å are energetically optimal candidates for physisorption of molecular hydrogen. © 2009 American Institute of Physics.
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U2 - 10.1063/1.3158597
DO - 10.1063/1.3158597
M3 - RGC 21 - Publication in refereed journal
SN - 0003-6951
VL - 95
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 1
M1 - 13116
ER -
