Catalytic effects of subsurface carbon in the chemisorption of hydrogen on Mg(0001) surface: An ab initio study

Article Abstract:

An ab initio density functional theory calculations are performed to explore possible catalytic effects on the dissociate chemisorption of hydrogen on a Mg(001) surface when carbon is incorporated into Mg material. The computational results imply that a C atom located initially on an Mg(100) surface can migrate into the subsurface and occupy an fcc interstitial site, with charge transfer to the C atom from neighboring Mg atom.

Dissociation, Dissociation reactions, Carbon compounds

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First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface

Article Abstract:

The adsorption of H2 molecules on a Ti-doped Mg(0001) surface is studied by performing ab initio density functional theory (DFT) calculations. Results reveal that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers.

Usage, Adsorption, Titanium compounds

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Reversible hydrogen storage property and structural analysis for face-centered cubic hydride [Mg.sub.0.82][Zr.sub.0.18][H.sub.2] prepared by gigapascal hydrogen pressure method

Article Abstract:

The synthesis of the face-centered cubic (fcc) type magnesium-zirconium hydride ( [Mg.sub.0.82][Zr.sub.0.18][H.sub.2]) is described. The fcc phase exhibit reversible hydrogen releasing and restoring properties under 0.5 MPa of hydrogen pressure.

Observations, X-rays, X-ray diffraction, Chemical synthesis, Structure

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