Interstitial hydrogen in Laves phases – local electronic structure modifications from first-principles

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54769-54774 ◽  
Author(s):  
Jana Radaković ◽  
Katarina Batalović ◽  
Ivan Mađarević ◽  
Jelena Belošević-Čavor
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
First Principles ◽  
Formation Process ◽  
Hydrogen Storage Materials ◽  
Laves Phases ◽  
Storage Materials ◽  
Hydride Formation ◽  
Local Electronic Structure ◽  
Insight Into

Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials.

scholarly journals The first-principles study on the elasticity of V-based solid solution hydrogen storage materials

2009 ◽  
Vol 58 (10) ◽  
pp. 7044
Author(s):  
Zhou Jing-Jing ◽  
Chen Yun-Gui ◽  
Wu Chao-Ling ◽  
Pang Li-Juan ◽  
Zheng Xin ◽  
...  
Keyword(s):  
Solid Solution ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
First Principles Study

First-principles studies in Mg-based hydrogen storage Materials: A review

Energy ◽  
2020 ◽  
Vol 211 ◽  
pp. 118959
Author(s):  
XiuBo Xie ◽  
Chuanxin Hou ◽  
Chunguang Chen ◽  
Xueqin Sun ◽  
Yu Pang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Electronic structure of nanocrystalline and polycrystalline hydrogen storage materials

2008 ◽  
Vol 33 (2) ◽  
pp. 201-210 ◽  
Author(s):  
L. Smardz ◽  
M. Jurczyk ◽  
K. Smardz ◽  
M. Nowak ◽  
M. Makowiecka ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Solid-state reactions and hydrogen storage in magnesium mixed with various elements by high-pressure torsion: experiments and first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11665-11674 ◽  
Author(s):  
Hoda Emami ◽  
Kaveh Edalati ◽  
Aleksandar Staykov ◽  
Toshifumi Hongo ◽  
Hideaki Iwaoka ◽  
...  
Keyword(s):  
High Pressure ◽  
Solid State ◽  
Hydrogen Storage ◽  
First Principles ◽  
High Pressure Torsion ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
Hydrogen Storage Materials ◽  
Storage Materials

The HPT technique is effective in synthesizing Mg-based hydrogen storage materials and improving the air resistivity and hydrogenation properties.

A first-principles study of the thermodynamic and electronic properties of Mg and MgH2 nanowires

2016 ◽  
Vol 18 (28) ◽  
pp. 19412-19419 ◽  
Author(s):  
Xinxing Wu ◽  
Ruiqi Zhang ◽  
Jinlong Yang
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
First Principles Study ◽  
Thermodynamic Mechanism

The thermodynamic mechanism of MgH2 nanowires being good hydrogen storage materials is revealed.

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