Simulation of hydrogen adsorption on carbon nanotubes with different chirality parameters

2nd International Symposium on Fundamental Aspects of Rare-earth Elements Mining and Separation and Modern Materials Engineering

材料科学;物理学

Gromov, S.V.^1 ; Burmistrov, I.N.^1 ; Ilinykh, I.A.^1 ; Kuznetsov, D.V.^1

National University of Science and Technology MISiS, 4 Leninsky Prospekt, Moscow

119049, Russia^1

关键词: Armchair structure;    Chiral nanotube;    Hydrogen adsorption;    Hydrogen uptake;    Molecular dynamics methods;    Single-walled carbon nanotube (SWCNTs);   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/112/1/012006/pdf
DOI  :  10.1088/1757-899X/112/1/012006

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The hydrogen adsorption properties and surface charge distribution of single-walled carbon nanotubes (SWCNTs) with chirality parameters of (5, 5), (9, 5), (9, 9) were investigated using molecular dynamics methods. Relation between maximum hydrogen uptake and SWCNT structural properties was investigated. It was shown that surface charge distribution of chiral nanotubes could not be compensated for the same amount of steps that leads to fully neutral CNT with armchair structure.