材料科学与工程学报2012，Vol.30Issue(3)：449-452,332,5.
电场极化增强的AlN薄片的储氢特性
Polarization Enhanced Hydrogen Storage Properties of Single AlN Sheet
摘要
Abstract
Hydrogen storage properties of single AlN sheet under an applied electric field was investigated by using the first-principles method based on the density functional theory.It is found that the relaxed structure of a H2 molecule adsorbing on the AlN sheet is the most stable one compared with other relaxed structures.Our investigations reveal that the adsorption energy of a H2 molecule on the AlN sheet become larger with increasing electric field in a certain range.Density of states（DOS） shows the hybridization of H-1s with N-2p results in the increased interaction between the N and H atom in the presence of the electric field.Applied electric field can enhance the interaction between the AlN sheet and the H2 molecule and improve the hydrogen storage properties of the AlN sheet.Once the applied electric field is removed,the H2 molecule can preserve its original physical adsorption state on the AlN sheet.A reversible hydrogen adsorption and desorption cycle is thus obtained by applying or removing an electric field.Hydrogen storage capacity will be increased drastically when two layers of H2 is adsorbed on both side of the AlN sheet in the presence of a suitable electric field.关键词
储氢材料/电场极化/AlN薄片/动力学/热力学Key words
hydrogen storage materials/electric field/AlN sheet/kinetics/energetic分类
化学化工引用本文复制引用
杨文静,黄仁忠,刘柳..电场极化增强的AlN薄片的储氢特性[J].材料科学与工程学报,2012,30(3):449-452,332,5.基金项目
辽宁省自然科学基金资助项目 （）
沈阳师范大学博士启动基金资助项目 （）
