Molecular dynamics simulations on hydrogen adsorption in Li doped single walled carbon nanotube

摘要

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H_2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.