scholarly journals First-principles study of hydrogen storage properties of silicene under different Li adsorption components

2018 ◽  
Vol 67 (10) ◽  
pp. 107103
Author(s):  
Sheng Zhe ◽  
Dai Xian-Ying ◽  
Miao Dong-Ming ◽  
Wu Shu-Jing ◽  
Zhao Tian-Long ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Properties ◽  
First Principles Study ◽  
Li Adsorption ◽  
Storage Properties

scholarly journals Effects of nanostructures on the hydrogen storage properties of MgH2 - A first principles study

2022 ◽  
pp. e00643
Author(s):  
K. Iyakutti ◽  
V.J. Surya ◽  
R. Lavanya ◽  
V. Vasu ◽  
R. Rajeswarapalanichamy ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Properties ◽  
First Principles Study ◽  
Storage Properties

scholarly journals First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet

2001 ◽  
Vol 71 (3) ◽  
pp. 580-587
Author(s):  
An Bo
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Calculation ◽  
Partial Density ◽  
Hydrogen Storage Material ◽  
Mulliken Population ◽  
Hydrogen Storage Properties ◽  
Hydrogen Molecules ◽  
Storage Rate ◽  
Storage Properties

The Na decorated BN sheets have a stable sandwich structure and can be regarded as an excellent hydrogen storage material. With respect to first-principles calculation, the electronic structure, geometric structure, partial density of states, mulliken population and ability of absorbing hydrogen molecules of the Na decorated BN sheet have been investigated. The results show that: (1) The most stable structure is Na atom adsorption on the top of N atom, it has the greatest binding energy. (2) Na decorated BN sheet can adsorb twelve H2 molecules and the average adsorption energy is 0.530 eV/H2. (3) The hydrogen storage rate of Na decorated BN sheet is about 8.943wt%. (4) The adsorbed H2 molecules have polarization phenomenon.

Sign in / Sign up

Export Citation Format

Share Document