High Coverages of Hydrogen on a (10,0) Carbon Nanotube | Zendy

Charles W. Bauschlicher | Zendy

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High Coverages of Hydrogen on a (10,0) Carbon Nanotube

Author(s) -

Charles W. Bauschlicher

Publication year - 2001

Publication title -

nano letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 4.853

H-Index - 488

eISSN - 1530-6992

pISSN - 1530-6984

DOI - 10.1021/nl010018n

Subject(s) - oniom , nanotube , carbon nanotube , binding energy , hydrogen , nanotechnology , hydrogen storage , carbon fibers , chemistry , hydrogen bond , materials science , bond energy , computational chemistry , chemical physics , atomic physics , molecule , physics , organic chemistry , composite number , composite material

The binding energy of H to a (10,0) carbon nanotube is calculated at 24, 50, and 100% coverage using the AM1 and ONIOM approaches. Several different bonding configurations are considered for the 50% coverage case. Using the ONIOM approach, the average C−H bond energy for the most stable 50% coverage and for the 100% coverage are 57.3 and 38.6 kcal/mol, respectively. Considering the size of the bond energy of H2, these values suggest that it will be difficult to achieve 100% atomic H coverage on a (10,0) nanotube. The 50% coverage, which appears favorable, corresponds to about 4% by weight storage of H.

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