Double layers of H-2 adsorption on an AlN sheet induced by electric field

IMR OpenIR

	Double layers of H-2 adsorption on an AlN sheet induced by electric field
	W. J. Yang; R. Z. Huang; L. Liu; L. F. Wang; R. J. Zhang; Y. X. Zheng; Y. M. Wang
	2012
发表期刊	Journal of Nanoparticle Research
ISSN	1388-0764
卷号	14 期号:11
摘要	The hydrogen storage properties on a single nano-scale AlN sheet with and without an applied electric field are investigated by using first-principles method based on density functional theory. The H-2 molecule on top of a N atom is the most stable adsorption state, while the H-2 molecule on top of an Al atom is a metastable one in the absence of an applied electric field. The diffusion barrier of the H-2 molecule from the metastable state to the most stable state is about 0.002 eV, which can be easily overcome in experiments. It is found that two layers of H-2 molecules can be steadily adsorbed on and below (upper H-2 molecules on the N atoms and lower H-2 molecules on the Al atoms) the sheet, respectively, by applying a suitable electric field. The reliability of H-2 adsorption on the AlN sheet is evaluated by investigating the changes of H-2 adsorption energy, bond lengths, and density of states. The stored H-2 molecules can be controllably released by reducing the strength of the applied electric field, thus making reversible hydrogen storage on the AlN sheet.
部门归属	[yang, w. j.; huang, r. z.; liu, l.; wang, l. f.] shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china. [zhang, r. j.; zheng, y. x.] fudan univ, dept opt sci & engn, shanghai 200433, peoples r china. [wang, y. m.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;huang, rz (reprint author), shenyang normal univ, coll phys sci & technol, huanghe st 253, shenyang 110034, peoples r china.;rzhuang09@163.com
关键词	Hydrogen Storage Electric Field Polarization Molecule Adsorption Diffusion Barrier Generalized Gradient Approximation Hydrogen-storage Materials Aluminum Hydrides Molecules Energy Efficient Binding Points Solids
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60397
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. J. Yang,R. Z. Huang,L. Liu,et al. Double layers of H-2 adsorption on an AlN sheet induced by electric field[J]. Journal of Nanoparticle Research,2012,14(11).
APA	W. J. Yang.,R. Z. Huang.,L. Liu.,L. F. Wang.,R. J. Zhang.,...&Y. M. Wang.(2012).Double layers of H-2 adsorption on an AlN sheet induced by electric field.Journal of Nanoparticle Research,14(11).
MLA	W. J. Yang,et al."Double layers of H-2 adsorption on an AlN sheet induced by electric field".Journal of Nanoparticle Research 14.11(2012).