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.

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.

ADSORPTION OF H2 ON FRAGMENTS OF MOF-210: A DFT INVESTIGATION

2014 ◽  
Vol 21 (01) ◽  
pp. 1450011 ◽  
Author(s):  
Z. LIU
Keyword(s):  
Density Functional ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Practical Applications ◽  
Density Functional Theory Level ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Organic Linker

Molecular hydrogen adsorption on MOF-210 was evaluated at the density functional theory level. The most stable H 2 adsorption occurs near the acetenyls in the organic linker, but its binding energy (0.113 eV) is not sufficient to satisfy the minimum value (0.24 eV) required for practical applications. Meanwhile, Li cation-decorated MOF-210 has the average hydrogen adsorption energies of 0.28 eV, and its saturated hydrogen storage capacity reaches 5.35 wt.%.

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document