A First-Principles Investigation of LiNH2as a Hydrogen-Storage Material:  Effects of Substitutions of K and Mg for Li

2006 ◽  
Vol 110 (14) ◽  
pp. 7139-7143 ◽  
Author(s):  
Changjun Zhang ◽  
Ali Alavi
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Material ◽  
Storage Material

First principles study of hydrogen storage material NaBH4and LiAlH4compounds: electronic structure and optical properties

2016 ◽  
Vol 91 (4) ◽  
pp. 045804 ◽  
Author(s):  
T Ghellab ◽  
Z Charifi ◽  
H Baaziz ◽  
Ş Uğur ◽  
G Uğur ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
First Principles Study

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

2017 ◽  
Vol 42 (15) ◽  
pp. 10099-10108 ◽  
Author(s):  
Fengdi Wang ◽  
Tong Zhang ◽  
Xiaoying Hou ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Performance ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Porous Graphene ◽  
First Principles Study

First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2

2012 ◽  
Vol 407 (1) ◽  
pp. 54-59 ◽  
Author(s):  
S. Kanagaprabha ◽  
A.T. Asvinimeenaatci ◽  
R. Rajeswarapalanichamy ◽  
K. Iyakutti
Keyword(s):  
Phase Transition ◽  
Hydrogen Storage ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
First Principles Study

FIRST-PRINCIPLES STUDY OF Ti-CATALYZED HYDROGEN ADSORPTION ON LiB (001) SURFACE

2013 ◽  
Vol 12 (07) ◽  
pp. 1350065 ◽  
Author(s):  
WEIBIN ZHANG ◽  
AILING WU ◽  
YIDING LIU ◽  
SHAOLIN ZHANG ◽  
JIANHONG GONG ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Electronic Structures ◽  
Hydrogen Adsorption ◽  
Department Of Energy ◽  
Hydrogen Storage Material ◽  
Ambient Conditions ◽  
Storage Material ◽  
Practical Applications ◽  
Temperature And Pressure

Ti -doped LiB (001) is a promising material for hydrogen storage. The adsorption of H 2 is greatly enhanced by doping Ti into LiB (001), change the electronic structures of the surface Li , B atoms. After H 2 is adsorbed on the surface, the E ad of the ( H 2)n@ Ti / LiB (001) system is considered. It is around -0.22 eV/ H 2 to -0.31 eV/ H 2, which is close to the target specified by U.S. Department of Energy. The nature of the bonding between Ti and H 2 is due to the H 1s, Ti 4s and B 2s orbital hybridization. In addition, Ti 3d orbital is hybridized strongly with B -2p orbital, resulting in more stable Ti / LiB (001) system. These results are verified by the electron density distribution intuitively. It is found that the system can adsorb up to four H 2 at ambient temperature and pressure. Therefore, the Ti -doped LiB (001) would be a promising hydrogen storage material. Such optimal molecular hydrogen adsorption system makes H 2 adsorption feasible at ambient conditions, which is critical for practical applications.

First-principles study of a hydrogen storage material CaSi

2005 ◽  
Vol 72 (7) ◽  
Author(s):  
Nobuko Ohba ◽  
Masakazu Aoki ◽  
Tatsuo Noritake ◽  
Kazutoshi Miwa ◽  
Shin-ichi Towata
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
First Principles Study

Organometallic-complex-grafted adamantane as novel hydrogen-storage material: A first principles computation

2012 ◽  
Vol 249 (7) ◽  
pp. 1431-1437 ◽  
Author(s):  
Xiao-Dong Li ◽  
Hong Zhang ◽  
Yong-Jian Tang ◽  
Xin-Lu Cheng
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Material ◽  
Organometallic Complex ◽  
Storage Material

Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations

2014 ◽  
Vol 39 (20) ◽  
pp. 10606-10612 ◽  
Author(s):  
Qianku Hu ◽  
Haiyan Wang ◽  
Qinghua Wu ◽  
Xiaotao Ye ◽  
Aiguo Zhou ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Capacity ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material
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