Hydrogen Storage Materials Based on Single-Layer Aluminum Nitride Nanostructures
WANG Yu-Sheng1,2, YUAN Peng-Fei2, LI Meng2, SUN Qiang2, JIA Yu2**
1College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011 2Center of Clean Energy and Quantum Structures, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450052
Hydrogen Storage Materials Based on Single-Layer Aluminum Nitride Nanostructures
WANG Yu-Sheng1,2, YUAN Peng-Fei2, LI Meng2, SUN Qiang2, JIA Yu2**
1College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011 2Center of Clean Energy and Quantum Structures, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450052
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 H2 with an average binding energy of 0.14 eV/H2. 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/H2.
Abstract：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 H2 with an average binding energy of 0.14 eV/H2. 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/H2.
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2011, Vol. 28 
