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

被引:4
|
作者
Oh, Kyung Su [2 ]
Kim, Dong Hyun [2 ]
Park, Seungho [1 ]
Lee, Joon Sik [3 ]
Kwon, Ohmyoung [4 ]
Choi, Young Ki [5 ]
机构
[1] Hongik Univ, Dept Mech & Syst Design Engn, Seoul, South Korea
[2] Hongik Univ, Dept Mech Engn, Seoul, South Korea
[3] Seoul Natl Univ, Sch Mech & Aerosp Engn, Seoul, South Korea
[4] Korea Univ, Dept Mech Engn, Seoul, South Korea
[5] Chung Ang Univ, Sch Mech Engn, Seoul 156756, South Korea
关键词
carbon nanotube; self-diffusion coefficient of hydrogen molecules; velocity autocorrelation function; molecular dynamics simulation; density functional theory;
D O I
10.1080/08927020802129958
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:1245 / 1252
页数:8
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