INTERACTION OF MOLECULAR AND ATOMIC HYDROGEN WITH (5,5) AND (6,6) SINGLE-WALL CARBON NANOTUBES

Density functional theory has been used to study the interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes. Static calculations allowing for different degrees of structural relaxation are performed, in addition to dynamical simulations. Molecular physisorption inside and outside the nanotube walls is predicted to be the most stable state of those systems. The binding energies for physisorption of the H2 molecule outside the nanotube are in the range 0.04–0.07 eV. This means that uptake and release of molecular hydrogen from nanotubes is a relatively easy process, as many experiments have proved. A chemisorption state, with the molecule dissociated and the two hydrogen atoms bonded to neighbor carbon atoms, has also been found. However, reaching this dissociative chemisorption state for an incoming molecule, or starting from the physisorbed molecule, is difficult because of the existence of a substantial activation barrier. The dissociative chemisorption deforms the...

[1]  J. Charlier,et al.  First-Principles Study of Carbon Nanotube Solid-State Packings , 1995 .

[2]  V. Simonyan,et al.  Molecular simulation of hydrogen adsorption in charged single-walled carbon nanotubes , 1999 .

[3]  P. Dubot,et al.  Modeling of molecular hydrogen and lithium adsorption on single-wall carbon nanotubes , 2001 .

[4]  M. Nardelli A density-functional study of van der Waals forces: He interaction with a semiconductor surface , 1996 .

[5]  Eklund,et al.  Atomic arrangement of iodine atoms inside single-walled carbon nanotubes , 2000, Physical review letters.

[6]  Martins,et al.  Energetics of interplanar binding in graphite. , 1992, Physical review. B, Condensed matter.

[7]  A. Dillon,et al.  Quantum rotation of hydrogen in single-wall carbon nanotubes , 2000 .

[8]  J. Johnson,et al.  MOLECULAR SIMULATION OF HYDROGEN ADSORPTION IN SINGLE-WALLED CARBON NANOTUBES AND IDEALIZED CARBON SLIT PORES , 1999 .

[9]  P. Downes,et al.  Hydrogen storage in sonicated carbon materials , 2001 .

[10]  Jorge M. Pacheco,et al.  First-Principles Determination of the Dispersion Interaction between Fullerenes and Their Intermolecular Potential , 1997 .

[11]  Yuchen Ma,et al.  Collision of hydrogen atom with single-walled carbon nanotube: Adsorption, insertion, and healing , 2001 .

[12]  D. Lévesque,et al.  Monte Carlo simulations of nitrogen and hydrogen physisorption at high pressures and room temperature. Comparison with experiments , 1999 .

[13]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[14]  Cheng,et al.  Hydrogen storage in single-walled carbon nanotubes at room temperature , 1999, Science.

[15]  Christopher R. So,et al.  High Coverages of Hydrogen on (10,0), (9,0) and (5,5) Carbon Nanotubes , 2002 .

[16]  Michele Parrinello,et al.  Review of theoretical calculations of hydrogen storage in carbon-based materials , 2001 .

[17]  Yuchen Ma,et al.  Effective hydrogen storage in single-wall carbon nanotubes , 2001 .

[18]  R. T. Yang,et al.  Hydrogen storage by alkali-doped carbon nanotubes–revisited , 2000 .

[19]  Y. Miyamoto,et al.  Ab Initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved Graphenes , 2001 .

[20]  Chen,et al.  High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures , 1999, Science.

[21]  V. Sidis,et al.  DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface , 1999 .

[22]  W. Zittel,et al.  Hydrogen storage in carbon nanostructures – still a long road from science to commerce? , 2001 .

[23]  C. Bauschlicher Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube , 2000 .

[24]  K. Tada,et al.  Ab initio study of hydrogen adsorption to single-walled carbon nanotubes , 2001 .

[25]  M. W. Cole,et al.  Hydrogen Adsorption in Nanotubes , 1998 .

[26]  Ji Liang,et al.  Hydrogen storage of dense-aligned carbon nanotubes , 2001 .

[27]  N. D. Lang Interaction between Closed-Shell Systems and Metal Surfaces , 1981 .

[28]  Michael J. Heben,et al.  Hydrogen storage using carbon adsorbents: past, present and future , 2001 .

[29]  S. Ciraci,et al.  Exohydrogenated single-wall carbon nanotubes , 2001, cond-mat/0105244.

[30]  Pavel Nikolaev,et al.  Diameter doubling of single-wall nanotubes , 1997 .

[31]  Hamann Generalized norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.

[32]  Kenneth A. Smith,et al.  Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes , 1999 .

[33]  X. Gong,et al.  Chemisorption of hydrogen molecules on carbon nanotubes under high pressure. , 2001, Physical review letters.

[34]  Young Hee Lee,et al.  Hydrogen storage in single-walled carbon nanotubes , 2000 .

[35]  G. Scuseria,et al.  Insight into the mechanism of sidewall functionalization of single-walled nanotubes: an STM study , 1999 .

[36]  D. Bethune,et al.  Storage of hydrogen in single-walled carbon nanotubes , 1997, Nature.

[37]  J. Bentley,et al.  Hydrogen storage by carbon sorption , 1997 .

[38]  J. S. Arellano,et al.  Density functional study of adsorption of molecular hydrogen on graphene layers , 2000 .

[39]  M. Meyyappan,et al.  Functionalization of Carbon Nanotubes Using Atomic Hydrogen from a Glow Discharge , 2002 .

[40]  Matthias Scheffler,et al.  Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics , 1997 .