High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study
نویسندگان
چکیده
منابع مشابه
Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations
The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is ...
متن کاملA First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance
We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than ...
متن کاملTitanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium.
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H2 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8 wt % hydrogen. These r...
متن کاملA first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage.
First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN)(x)C(1-x) complexes with x = 1, 0.25, 0.5, 0.75, 0, and B0.125C0.875. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN)(x)C(1-x) complexes are systematically discussed. The most stable adsorption sites...
متن کاملHydrogen storage in carbon nanotubes with Ni nanoparticles by electrochemical
In this paper, the electrochemical hydrogen storage in nanocomposite materials was studied. Multi-Walled Carbon Nanotubes (MWCNTs) electrode was prepared by mixing with special composite. The optimum ratio of MWCNTs was estimated 30-70% (w/w) in the composite material. MWCNTs were synthesized by Chemical vapor deposition (CVD). The nanocomposite was homogenized by microwave. Cyclic voltammetry ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Quantum Information Science
سال: 2015
ISSN: 2162-5751,2162-576X
DOI: 10.4236/jqis.2015.54016