Computer simulation of hydrogen physisorption in a Li-doped single walled carbon nanotube array

摘要

Hydrogen physisorption in a Li-doped single walled carbon nanotube (SWCNT) array is investigated by grand canonical Monte Carlo simulation. The optimization of hydrogen storage capacity at normal temperature and moderate pressure as a function of Li doping arrangement, doping-site position, doping ratio, and SWCNT array configuration is discussed and explained.