Oxygen chemisorption on metal surfaces: General trends for Cu, Ni and Ag

Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study

Periodic, self-consistent DFT-GGA calculations are used to study the thermochemical properties of both surface and subsurface atomic hydrogen on a variety of pure metals and near-surface alloys (NSAs). For surface hydrogen on pure metals, calculated site preferences, adsorption geometries, vibrational frequencies, and binding energies are reported and are found to be in good agreement with available experimental data. On NSAs, defined as alloys wherein a solute is present near the surface of a host metal in a composition different from the bulk composition, surface hydrogen generally binds more weakly than it binds to the pure-metal components composing the alloys. Some of the NSAs even possess the unusual property of binding hydrogen as weakly as the noble metals while, at the same time, dissociating H2 much more easily. On both NSAs and pure metals, formation of surface hydrogen is generally exothermic with respect to H2(g). In contrast, formation of subsurface hydrogen is typically endothermic with res...

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Surface and subsurface hydrogen: adsorption properties on transition metals and near-surface alloys.

First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)

First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metals

We report that hydrogen can induce surface reconstructions by adsorption even on close-packed substrates. New low-energy electron-diffraction analyses for H/Ni(111) and H/Fe(110) show that consideration of reconstruction is essential for a convincing experiment-theory fit as well as for reliable determination of the adsorption site. There are two different types of reconstruction: Hydrogen pulls nickel atoms out of the surface but pushes iron atoms towards the bulk. These findings are mirrored by a different sign of work-function change for both systems and demonstrate the correlation between geometric and electronic structure.

A. Fricke

Papers

Hydrogen-induced restructuring of close-packed metal surfaces: H/Ni(111) and H/Fe(110).

LEED structure analysis of p(√3 × √3)R30°-O/Ni(111)

Structure and ordering of 2,3-dimethyl-2-butene and 2-butyne on the Ni(111) surface

Adsorption and thermal induced decomposition of isobutene on Ni(111)