Chemisorption of molecular hydrogen on carbon nanotubes: A route to effective hydrogen storage?

Journal of Physical Chemistry C

Volumn 112, Issue 32, 2008, Pages 12568-12575

  Bilić, Ante ^a   Gale, Julian D ^b  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^b CURTIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREE OF COVERAGE; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; MOLECULAR HYDROGEN; MONOLAYER COVERAGE;

ADSORPTION; CARBON; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; GAS ADSORPTION; HYDROGEN; HYDROGEN STORAGE; NANOCOMPOSITES; NANOPORES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTUBES; NONMETALS; PROBABILITY DENSITY FUNCTION;

CARBON NANOTUBES;

EID: 50649107451     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp802104n     Document Type: Article

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45. tot, is evaluated here to be-4.32 eV.
46. The structure with two hydrogen stripes exhibits the most elongated profile of the tube, and it was used to test the effects of the supercell size on the accuracy of the computed energetics. First, the tube was rotated about its axis so that the two symmetry planes were parallel with the cell size, thus maximizing the overlap with the images in two adjacent supercells. An energy of-0.902 eV was obtained in this orientation. Then, the cell size was extended to 28 Å so that the overlap vanished. In this larger cell, the corresponding energy was-0.899, which verifies that the smaller supercell gives satisfactory accuracy.