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A Molecular Dynamics Simulation Study Towards Understanding the Effects of Diameter and Chirality on Hydrogen Adsorption in Singlewalled Carbon Nanotubes

Published online by Cambridge University Press:  26 February 2011

Hansong Cheng ,
Alan C. Cooper ,
Guido P. Pez ,
Milen K. Kostov ,
Milton W. Cole  and
Steven J. Stuart
Hansong Cheng
Affiliation:
Air Products and Chemicals, Inc. 7201 Hamilton Boulevard, Allentown, PA 18195–1501
Alan C. Cooper
Affiliation:
Air Products and Chemicals, Inc. 7201 Hamilton Boulevard, Allentown, PA 18195–1501
Guido P. Pez
Affiliation:
Air Products and Chemicals, Inc. 7201 Hamilton Boulevard, Allentown, PA 18195–1501
Milen K. Kostov
Affiliation:
Department of Physics, Pennsylvania State University, University Park, PA 16802–6300
Milton W. Cole
Affiliation:
Department of Physics, Pennsylvania State University, University Park, PA 16802–6300
Steven J. Stuart
Affiliation:
Department of Chemistry, Clemson University, Clemson, SC 29634
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Abstract

A force field methodology has been developed for the description of carbon-carbon and carbon-molecular hydrogen interactions that is ideally suited to modeling hydrogen adsorption on single-walled carbon nanotubes (SWNT). The method makes use of existing parameters of potential functions developed for sp2 and sp3 hybridized carbon atoms and allows accurate representation of molecular forces on curved carbon surfaces. This approach has been used in molecular dynamics (MD) simulations for hydrogen adsorption in SWNT. The results reveal significant nanotube deformations, consistent with ab initio MD simulations, and the calculated energies of adsorption at room temperature are comparable to the reported experimental heats of adsorption for H2 in SWNT. The efficiency of this new method has permitted the MD simulation of hydrogen adsorption on a wide range of SWNT types, varying such parameters as nanotube diameter and chirality. The results show that these SWNT physical parameters have a substantial effect on the energies of adsorption and hydrogen capacities.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 801: Symposium BB – Materials and Technologies for a Hydrogen Economy , 2003 , BB5.3
Copyright
Copyright © Materials Research Society 2004

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References

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