An Ab Initio Study of Molecular Hydrogen Interaction with SiC Nanotube—A Precursor to Hydrogen Storage

2008 ◽  
Vol 5 (7) ◽  
pp. 1210-1219 ◽  
Author(s):  
Souptik Mukherjee ◽  
Asok K. Ray
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Hydrogen Interaction ◽  
Sic Nanotube

Theoretical investigation of the borazine–melamine polymer as a novel candidate for hydrogen storage applications

2014 ◽  
Vol 16 (22) ◽  
pp. 10519-10530 ◽  
Author(s):  
Hossein A. Dabbagh ◽  
Maryam Shahraki ◽  
Hossein Farrokhpour
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Theoretical Investigation ◽  
Molecular Hydrogen

Molecular dynamic simulation and ab initio calculations were employed to study the interaction of molecular hydrogen with the borazine–melamine polymer (BMP) in order to explore its potential for hydrogen storage applications.

Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding

2009 ◽  
Vol 95 (3) ◽  
pp. 033109 ◽  
Author(s):  
Y. Y. Sun ◽  
Kyuho Lee ◽  
Yong-Hyun Kim ◽  
S. B. Zhang
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
High Capacity

Investigation of Corannulene for Molecular Hydrogen Storage via Computational Chemistry and Experimentation

2006 ◽  
Vol 110 (15) ◽  
pp. 7688-7694 ◽  
Author(s):  
L. G. Scanlon ◽  
P. B. Balbuena ◽  
Y. Zhang ◽  
G. Sandi ◽  
C. K. Back ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Computational Chemistry ◽  
Molecular Hydrogen

Molecular hydrogen interaction with unirradiated graphite

1996 ◽  
Vol 233-237 ◽  
pp. 1218-1222 ◽  
Author(s):  
E. Denisov ◽  
T. Kompaniets ◽  
A. Kurdyumov ◽  
S. Mazayev
Keyword(s):  
Molecular Hydrogen ◽  
Hydrogen Interaction

Ab initio calculations for solid molecular hydrogen

1997 ◽  
Vol 55 (17) ◽  
pp. 11330-11341 ◽  
Author(s):  
Michael P. Surh ◽  
K. J. Runge ◽  
T. W. Barbee ◽  
E. L. Pollock ◽  
C. Mailhiot
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen

Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

2017 ◽  
Vol 42 (16) ◽  
pp. 11452-11460 ◽  
Author(s):  
Jessiel Siaron Gueriba ◽  
Allan Abraham Bustria Padama ◽  
Al Rey Villagracia ◽  
Melanie David ◽  
Nelson Arboleda ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Silicon Carbide Nanotube ◽  
Hydrogen Interaction

Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement

2020 ◽  
Vol 45 (46) ◽  
pp. 25065-25074
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Thiti Bovornratanaraks
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Structural Stability ◽  
Ab Initio Study
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