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Movement of hydrogen molecules in pristine, hydrogenated and nitrogen-doped single-walled carbon nanotubes

Authors
Oh, Kyung SuKim, Dong HyunPark, SeunghoLee, Joon SikKwon, OhmyoungChoi, Young Ki
Issue Date
2008
Publisher
TAYLOR & FRANCIS LTD
Keywords
carbon nanotube; self-diffusion coefficient of hydrogen molecules; velocity autocorrelation function; molecular dynamics simulation; density functional theory
Citation
MOLECULAR SIMULATION, v.34, no.10-15, pp 1245 - 1252
Pages
8
Indexed
SCIE
SCOPUS
Journal Title
MOLECULAR SIMULATION
Volume
34
Number
10-15
Start Page
1245
End Page
1252
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/125612
DOI
10.1080/08927020802129958
ISSN
0892-7022
1029-0435
Abstract
Carbon nanotubes (CNT) are considered promising nano-scale materials because of their unique structural, mechanical and electronic properties. Due to their long seamless cylindrical shaped structures they could be applied as effective nano-channels for mass transfer and relevant storages for hydrogen molecules. We study hydrogen transport mechanisms in CNTs for various chiral indices and different peculiarities, using the molecular dynamics simulation and quantum mechanical approach. Various CNT models such as pristine, hydrogenated and doped by nitrogen atoms of zigzag (10,0), chiral (7,5) and armchair (6,6) types with hydrogen molecules diffusing inside are simulated at 300K. The behaviour of hydrogen molecules inside CNTs is analysed using mean-square displacements and velocity autocorrelation functions. From the quantum mechanical approach, the electronic density distribution of CNT is calculated to verify the smooth characteristics of inner surfaces of nanotubes.
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