Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

2011 ◽  
Vol 13 (15) ◽  
pp. 7218 ◽  
Author(s):  
Ki Chul Kim ◽  
Anant D. Kulkarni ◽  
J. Karl Johnson ◽  
David S. Sholl
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Large Scale ◽  
Metal Hydrides ◽  
First Principles Calculations ◽  
Equilibrium Reaction ◽  
Reaction Thermodynamics ◽  
Large Scale Screening

scholarly journals Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19432-19436 ◽  
Author(s):  
Feng Li ◽  
Urs Aeberhard ◽  
Hong Wu ◽  
Man Qiao ◽  
Yafei Li
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Global Minimum ◽  
Metal Hydrides ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
The Past ◽  
Negative Poisson's Ratio

As one of the most prominent metal-hydrides, beryllium hydride has received much attention over the past several decades, since 1978, and is considered as an important hydrogen storage material.

Electronic Structure and Hydrogen Desorption in NaAlH4

2004 ◽  
Vol 837 ◽  
Author(s):  
S. Li ◽  
P. Jena ◽  
C. M. Araujo ◽  
R. Ahuja
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Metal Hydrides ◽  
Hydrogen Desorption ◽  
Light Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Design And Synthesis

ABSTRACTFirst principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.

Large-scale first-principles calculations of Fe-doped SrTiO3

2003 ◽  
Author(s):  
S. V. Piskunov ◽  
R. A. Evarestov ◽  
Eugene A. Kotomin ◽  
R. I. Eglitis ◽  
G. Borstel
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculations

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.

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