Simulation of hydrogen adsorption on carbon nanotubes with different chirality parameters
SV Gromov and IN Burmistrov and IA Ilinykh and DV Kuznetsov, 2ND INTERNATIONAL SYMPOSIUM ON FUNDAMENTAL ASPECTS OF RARE-EARTH ELEMENTS MINING AND SEPARATION AND MODERN MATERIALS ENGINEERING (REES-2015), 112, 012006 (2016).
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.
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