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

• Published in: Frontiers of Physics 2011-06, Vol.6 (2), p.162-176
• Main Authors: Zhang, Zhi-wei, Li, Jian-chen, Jiang, Qing
• Format: Article
• Language: English
• Subjects: Astronomy; Astrophysics and Cosmology; Atomic; Carbon; Condensed Matter Physics; Density functional theory; electric field; Electric fields; first-principles calculations; Hydrogen; Hydrogen storage; hydrogen storage materials; Molecular; Optical and Plasma Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Review Article; Storage systems; 储氢性能; 存储系统; 密度泛函理论; 电场; 碳基材料; 结构功能; 计算; 金属掺杂
• ISSN: 2095-0462; 2095-0470; 1673-3606
• DOI: 10.1007/s11467-011-0174-3

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.