Density functional theory study on hydrogen storage capacity of yttrium decorated graphyne nanotube

2020 ◽  
Vol 45 (18) ◽  
pp. 10797-10805 ◽  
Author(s):  
Yang Liu ◽  
Fang Lu ◽  
Shuxi Gao ◽  
Huahong Shi ◽  
Yuliang Mai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Density Functional Theory Study ◽  
Hydrogen Storage Capacity ◽  
Functional Theory

DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83926-83941 ◽  
Author(s):  
Rubén E. Ambrusi ◽  
C. Romina Luna ◽  
Alfredo Juan ◽  
María E. Pronsato
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Dft Study ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Metallic Atom ◽  
Uniform Dispersion

Rh adatom stability on graphene, with and without defects has been investigated by density functional theory (DFT). The feasibility to achieve uniform dispersion for the metallic atom and the hydrogen storage capacity for each system were evaluated.

Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron–nickel cell

2014 ◽  
Vol 39 (16) ◽  
pp. 8744-8748 ◽  
Author(s):  
G. Canto ◽  
I. Salazar-Ehuan ◽  
J. González-Sánchez ◽  
A. Tapia ◽  
R. Quijano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Nickel

Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands

2009 ◽  
Vol 5 ◽  
pp. 113-119 ◽  
Author(s):  
Arturo I. Martinez
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Antibonding State ◽  
Storage Effects ◽  
Back Donation

Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and then its H2 storage capacity.

Simulation for Hydrogen Absorption on Single Wall Carbon Nanotubes Using the First Principle

2012 ◽  
Vol 472-475 ◽  
pp. 1787-1791
Author(s):  
A Qing Chen ◽  
Qing Yi Shao ◽  
Li Wang
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Storage Capacity ◽  
Single Wall Carbon Nanotubes ◽  
First Principle ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Single Wall Carbon

The hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis. On the other hand, it suggests that the hydrogen storage capacity of SWNTs depend on the deformation angles.

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