Density functional theory calculations of the metal-doped carbon nanostructures as hydrogen storage systems under electric fields： A review  

作　　者：Zhi-wei ZHANG Jian-chen LI Qing JIANG 

机构地区：[1]Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China

出　　处：《Frontiers of physics》2011年第2期162-176,共15页物理学前沿（英文版）

摘　　要：This review covers structural, electronic, and hydrogen storage properties of carbon-based materials with doped metals under electric fields with different orientations and intensities, which are determined by density functional theory （DFT） simulations. The special application case is considered in investigating variations of electronic structures, binding, and hydrogen storage properties. External fields that are often met in practical applications lead to changes of the above properties.This review covers structural, electronic, and hydrogen storage properties of carbon-based materials with doped metals under electric fields with different orientations and intensities, which are determined by density functional theory （DFT） simulations. The special application case is considered in investigating variations of electronic structures, binding, and hydrogen storage properties. External fields that are often met in practical applications lead to changes of the above properties.

关 键 词：hydrogen storage materials electric field first-principles calculations 

分 类 号：O641.121[理学—物理化学] TN873.3[理学—化学]