Li Yafei, Zhou Zhen, Shen Panwen, Zhang S B, Chen Zhongfang
Institute of New Energy Material Chemistry, College of Chemistry, Nankai University, Tianjin, People's Republic of China.
Nanotechnology. 2009 May 27;20(21):215701. doi: 10.1088/0957-4484/20/21/215701. Epub 2009 May 6.
One-dimensional AlN nanowires/tubes were exploited as hydrogen storage media. The adsorption of atomic and molecular hydrogen on AlN nanowires was investigated by using density functional theory computations. Hydrogen atoms prefer to adsorb on top of neighboring threefold-coordinated N and Al atoms in pairs. A hydrogen molecule, however, prefers to adsorb on top of threefold-coordinated Al atoms in the nanowire surface, with an adsorption energy of 0.21 eV. H(2) dissociation is exothermic in the surface of AlN nanowires, and the dissociation barrier is rather low (0.76 eV), indicating that chemisorption is a feasible route for hydrogen storage in AlN nanowires/tubes. A maximum 3.66 wt% of molecular and 2.44 wt% of atomic hydrogen can be stored in AlN nanowires/tubes.
一维氮化铝纳米线/纳米管被用作储氢介质。通过密度泛函理论计算研究了原子氢和分子氢在氮化铝纳米线上的吸附情况。氢原子倾向于成对吸附在相邻的三重配位氮原子和铝原子顶部。然而，一个氢分子更倾向于吸附在纳米线表面的三重配位铝原子顶部，吸附能为0.21电子伏特。H₂在氮化铝纳米线表面解离是放热的，且解离势垒相当低（0.76电子伏特），这表明化学吸附是氮化铝纳米线/纳米管储氢的一种可行途径。氮化铝纳米线/纳米管中最多可储存3.66重量%的分子氢和2.44重量%的原子氢。
