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Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array
CHENG Jinrong, FANG Xing, YUAN Xinghong, WANG Xiao, WANG Zhi
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2010, 27 (3):
428-432.
Hydrogen physisorption in Li-doped single-walled boron nitride nanotube array (SWBNNTA) is investigated in detail with grand canonical Monte Carlo simulations.It indicates that Li-doping is an effective mean to increase hydrogen storage capacity of SWBNNTA.The best doping scheme is studied.It shows that hydrogen storage capacity of Li-doped SWBNNTA at normal temperature and moderate pressure can exceed 2015 object of the U.S.Department of Energy.
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