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

Periodic, self-consistent DFT-GGA(PW91) calculations are used to study the interaction of hydrogen with different facets of seventeen transition metals—the (100) and (111) facets of face-centered cubic (fcc) metals, the (0001) facet of hexagonal-close packed (hcp) metals, and the (100) and (110) fac...

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Veröffentlicht in:	Surface Science, 606(7-8):679-689 606(7-8):679-689, 2012-04, Vol.606 (7-8), p.679-689
Hauptverfasser:	Ferrin, Peter, Kandoi, Shampa, Nilekar, Anand Udaykumar, Mavrikakis, Manos
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption Activation energy Activation energy barrier Adsorption Barriers Binding energy Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Density functional calculations Diffusion Diffusion layers Environmental Molecular Sciences Laboratory Exact sciences and technology Hydrogen Mathematical models Physics Surface chemistry Thermodynamics Transition metals
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