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Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds
(International Journal of Hydrogen Energy, 2010)
The understanding of hydrogen bonding in magnesium and magnesium based alloys is an important step toward its prospective use. In the present study, a density functional theory (DFT) based, full-potential augmented plane ...
Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds
(International Journal of Hydrogen Energy, 2015)
Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the ...
Hydrogen sorption properties of MgH2/NaBH4 composites
(International Journal of Hydrogen Energy, 2013)
The hydrogen sorption properties of magnesium hydride-sodium borohydride composites prepared by means of high-energy ball milling under Ar atmosphere were investigated. Mutual influence of milling time and the content of ...
Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103
(International Journal of Hydrogen Energy, 2016)
In the framework of the European Cooperation in Science and Technology (COST) Action MP1103 Nanostructured Materials for Solid-State Hydrogen Storage were synthesized, characterized and modeled. This Action dealt with the ...
HfNi and its hydrides - First principles calculations
(International Journal of Hydrogen Energy, 2010)
Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code ...
Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals
(International Journal of Hydrogen Energy, 2014)
Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) systems for the entire 3d TM series have been performed using full-potential (linearized) augmented plane waves with addition ...
Complex insight into the charge storage behavior of active carbons obtained by carbonization of the plane tree seed
(Electrochimica Acta, 2016)
Activated carbon was prepared using plane tree seed as a cheap and renewable raw material. The samples were prepared by carbonization under N-2 atmosphere up to 850 degrees C, and activation in CO2 atmosphere at different ...
Changes in kinetic parameters of decomposition of MgH2 destabilized by irradiation with C2+ ions
(International Journal of Hydrogen Energy, 2013)
In attempt to improve desorption behaviour of MgH2, the influence of well-defined structural changes induced within a thin surface layer of MgH2 have been investigated. The defects were induced by 30 key C2+ ions irradiation ...
Hydrogen desorption properties of MgH2/LiAlH4 composites
(International Journal of Hydrogen Energy, 2013)
The hydrogen desorption properties of MgH2-LiAlH4 composites obtained by mechanical milling for different milling times have been investigated by Thermal Desorption Spectroscopy (TDS) and correlated to the sample microstructure ...
Hydrogen desorption properties of MgH2 catalysed with NaNH2
(International Journal of Hydrogen Energy, 2013)
To improve hydrogen desorption properties of MgH2, mechanical milling of MgH2 with low concentration (2 and 5%) of NaNH2 has been performed. Pre-milling of MgH2 for 10 h has been done and then six samples have been synthesised ...