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 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 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.

Hydrogen Storage Intermetallic Compounds: First Principles Investigations of Properties Relevant to Applications

2005 ◽  
Vol 475-479 ◽  
pp. 2489-2496
Author(s):  
Michèle Gupta ◽  
Jean Claude Crivello
Keyword(s):  
Hydrogen Storage ◽  
Elastic Properties ◽  
First Principles ◽  
Quantum Mechanical ◽  
Hydrogen Storage Materials ◽  
Absorption Properties ◽  
Hydrogen Storage Properties ◽  
P Elements ◽  
Fundamental Understanding ◽  
Storage Properties

Quantum mechanical calculations of the electronic structure of hydrogen storage materials have undoubtly deepened our fundamental understanding of their basic properties. In addition, ab-initio calculations can provide a useful insight on the hydrogen storage properties that are crucial for applications. In this paper, we focuss on the latter aspects, we discuss the electronic and elastic properties of Haucke compounds of AB5 type (A=La or Y, B=Ni), in relation with their hydrogen absorption properties. The effects of substitutions of Ni by an s element of the 3d series, Cu, as well as by s-p elements of the IIIA (Al) and IVA series (Si, Ge, Sn) for several substitution rates are presented. and discussed in light of available experimental data on electronic, thermodynamic and elastic properties.

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