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Influence of Ta and Nb on the hydrogen absorption kinetics in Zr-based alloys
(International Journal of Hydrogen Energy, 2015)
The kinetics of hydrogen absorption in Zr alloys containing Nb and Ta admixtures (10 wt% Nb, 12 wt%Ta and 10 wt%Nb and 12 wt%Ta) is addressed. Hydrogen absorption is measured in the temperature range 400-700 degrees C at ...
Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
(International Journal of Hydrogen Energy, 2015)
Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps ...
Electrochemical H/D isotope separation efficiencies on Ti-Ni intermetallic phases and alloys in relation to their hydridic and catalytic properties
(International Journal of Hydrogen Energy, 2000)
Single Ti and Ni metals, their intermetallic phases (stable and unstable) and alloys along the Ti-Ni phase diagram, have been investigated as cathode materials for separation of hydrogen isotopes (protium and deuterium, ...
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 ...
Intermetallics as cathode materials in the electrolytic hydrogen production
(International Journal of Hydrogen Energy, 2005)
The intermetallics of transition metals have been investigated as cathode materials for the production of hydrogen by electrolysis from water-KOH solutions, in an attempt to increase the electrolytic process efficiency. ...
Structure, chemisorption properties and electrocatalysis by Pd3Au overlayers on tungsten carbide - A DFT study
(International Journal of Hydrogen Energy, 2015)
Tungsten carbide (WC) is in the focus of current research as a suitable electrocatalyst support. Typically, supported monometallic system are investigated, in spite the fact that practice in catalysis shows that multimetallic ...
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 ...
Core-shell structured tungsten-tungsten carbide as a Pt catalyst support and its activity for methanol electrooxidation
(International Journal of Hydrogen Energy, 2012)
Tungsten carbide was synthesized by calcination of carbon cryogel containing tungsten in a form of metatungstate. Characterization by X-ray diffraction and transmission electron microscopy indicated core-shell structure ...
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 ...
DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction
(International Journal of Hydrogen Energy, 2013)
Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied ...