Hydrogen Storage Materials Based on Single-Layer Aluminum Nitride Nanostructures  

作　　者：WANG Yu-Sheng YUAN Peng-Fe LI Meng SUN Qiang JIA Yu 王玉生;原鹏飞;李梦;孙强;贾瑜(College of Mathematics and Information Science,North China University of Water Resources and Electric Power,Zhengzhou 450011;Center of Clean Energy and Quantum Structures,and School of Physics and Engineering,Zhengzhou University,Zhengzhou 450052)

机构地区：[1]College of Mathematics and Information Science,North China University of Water Resources and Electric Power,Zhengzhou 450011 [2]Center of Clean Energy and Quantum Structures,and School of Physics and Engineering,Zhengzhou University,Zhengzhou 450052

出　　处：《Chinese Physics Letters》2011年第11期190-193,共4页中国物理快报（英文版）

基　　金：by the National Natural Science Foundation of China under Grant Nos 10974182,10874154,11104072 and 10604049;the Outstanding Young Foundation in Henan Province;the College Young Backbone Teacher Foundation of Henan Province under Grant No 2010GGJS-123。

摘　　要：Using the first-principles method based on density functional theory,we study the hydrogen storage properties of Li-doped single-layer aluminum nitride nanostructures(AlN).For the pristine AlN sheet,each Al atom adsorbs one H_(2) with an average binding energy of 0.14 eV/H_(2).The hydrogen binding energies and storage capacities can be markedly increased by doping Li atoms onto the AlN sheet.The charge analysis shows that there are charges transferring from the Li atoms to the AlN sheet,thus the charged Li atoms can polarize hydrogen molecules and enhance the interaction between hydrogen molecules and the AlN sheet.In the fully loaded cases,the Li-doped AlN sheet can contain up to 8.25wt%of molecular hydrogen with an average binding energy of 0.20 eV/H_(2).

关 键 词：HYDROGEN STORAGE DOPING 

分 类 号：TG1[金属学及工艺—金属学]