Enhanced Hydrogen Storage Capacity Over Electro-synthesized HKUST-1
نویسندگان
چکیده
منابع مشابه
Hydrogen storage capacity of titanium met-cars
The adsorption of hydrogen molecules on the titanium metallocarbohedryne (met-car) cluster has been investigated by using the first-principles plane wave method. We have found that, while a single Ti atom at the corner can bind up to three hydrogen molecules, a single Ti atom on the surface of the cluster can bind only one hydrogen molecule. Accordingly, a Ti8C12 met-car can bind up to 16 H2 mo...
متن کاملHydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation
Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...
متن کاملHydrogen Storage Capacity of Carbon-Foams: Grand CanonicalMonte Carlo Simulations
Hydrogen storage in the three-dimensional carbon foams is analyzed using classical grand canonical Monte Carlo simulations. The calculated storage capacities of the foams meet the material-based DOE targets and are comparable to the capacities of a bundle of wellseparated similar diameter open nanotubes. The pore sizes in the foams are optimized for the best hydrogen uptake. The capacity depend...
متن کاملTheoretical evaluation of hydrogen storage capacity in pure carbon nanostructures
Carbon nanotubes have been proposed as promising hydrogen storage materials for the automotive industry. By theoretical analyses and total-energy density functional theory calculations, we show that contribution from physisorption in nanotubes, though significant at liquid nitrogen temperature, should be negligible at room temperature; contribution from chemisorption has a theoretical upper lim...
متن کاملTransition-metal-ethylene complexes as high-capacity hydrogen-storage media.
From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of approximately 14 wt %. Dimerization, polymerizations, and incorporation of the TM-ethylene complexes in nanoporous carbon mater...
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 Mathematical and Fundamental Sciences
سال: 2017
ISSN: 2338-5510,2337-5760
DOI: 10.5614/j.math.fund.sci.2017.49.3.1