Hydrogen Desorption Reactions of the Na-Mg-B-H System
p.164
p.164
Metal Hydride-Based Composite Materials with Improved Thermal Conductivity and Dimensional Stability Properties
p.170
p.170
Innovative Systems for Hydrogen Storage
p.176
p.176
Nanonickel Catalyst for Kinetic Destabilization of LiAlH4 (Lithium Alanate) for Facile Discharge of Hydrogen
p.182
p.182
Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C120 Modeled with Density Functional Theory
p.188
p.188
Simple and Binary Hydrogen Clathrate Hydrates: Synthesis and Microscopic Characterization through Neutron and Raman Scattering
p.196
p.196
Numerical Simulation of Hydrogen Dynamics at a Mg-MgH2 Interface
p.205
p.205
Thermodynamic Database for Hydrogen Storage Materials
p.213
p.213
Environmental Reactivity of Solid State Hydride Materials: Modeling and Testing for Air and Water Exposure
p.219
p.219
Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C120 Modeled with Density Functional Theory
Abstract:
Ab initio density functional calculations were performed on a toroidal carbon C120 nanostructure with a single beryllium atom bonded to its outer surface. These calculations are based on DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the Materials Studio v.4.3 code. The Dmol3 module was used to calculate, among others, total energy, charge density, HOMO-LUMO and Mulliken population analysis. On the basis of these results, the beryllium-coated toroidal carbon C120 nanostructure appears to be a good candidate for H2 storage with moderate adsorption energy.
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Periodical:
Advances in Science and Technology (Volume 72)
Pages:
188-195
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Online since:
October 2010
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