The equilibrium constants for molecular hydrogen adsorption in carbon nanotubes based on iteratively determined nano-confined bound states.
Journal Article
·
· J. Theor. Comput. Chem.
A model for H{sub 2} inside single-walled carbon nanotubes is outlined. ARPACK (the Arnoldi package), a robust iterative matrix-vector eigenvalue software library, is used to determine the allowed quantum states of H{sub 2} inside various carbon nanotubes. This information is used to construct the equilibrium constants for H{sub 2} adsorption as a function of temperature for a variety of CNTs.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 961360
- Report Number(s):
- ANL/CHM/JA-47113; TRN: US201011%%633
- Journal Information:
- J. Theor. Comput. Chem., Vol. 2, Issue 4 ; Dec. 2003
- Country of Publication:
- United States
- Language:
- ENGLISH
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