Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12 nanocages

2020 ◽  
Vol 45 (11) ◽  
pp. 6745-6756 ◽  
Author(s):  
M. Ghorbanzadeh Ahangari ◽  
A. Hamed Mashhadzadeh
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
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.

scholarly journals Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
Author(s):  
Ma ◽  
Zhong ◽  
Liu ◽  
Zhong ◽  
Yan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Large Cage ◽  
Dynamics Simulations

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

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.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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