Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2010, Vol. 27 ›› Issue (3): 428-432.

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Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array

CHENG Jinrong¹, FANG Xing¹, YUAN Xinghong^1,2, WANG Xiao¹, WANG Zhi¹

1. School of Physics and Material Science, Anhui University, Hefei 230039, China;
2. School of Science, Anhui Agricultural University, Hefei 230036, China

Received:2008-12-15 Revised:2009-04-14 Online:2010-05-25 Published:2010-05-25

Abstract

Abstract: 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.

Key words: Li-doping, single-walled boron nitride nanotube array, physisorption, hydrogen storage

CLC Number:

O647.3
O613

CHENG Jinrong, FANG Xing, YUAN Xinghong, WANG Xiao, WANG Zhi. Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2010, 27(3): 428-432.

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Theoretical Study on Hydrogen Physisorption in Li-doped Single Walled Boron Nitride Nanotube Array

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