Local Chemical Reactivity of a Metal Alloy Surface
Year: 1995
Type: article
Abstract: The chemical reactivity of a metal alloy surface is studied by density functional theory investigating the interaction of ${\mathrm{H}}_{2}$ with NiAl(110). The energy barrier for ${\mathrm{H}}_{2}$ dissociation is largely different over the Al and Ni sites without, however, reflecting the barriers over the single component metal surfaces. This local chemical behavior is due to the covalent nature of the ( ${\mathrm{H}}_{2}$ ${\ensuremath{\sigma}}_{g}$)-(Ni ${3d}_{{z}^{2}}$) and ( ${\mathrm{H}}_{2}$ ${\ensuremath{\sigma}}_{u}^{*}$)-(Ni ${3d}_{\mathrm{xz}}$) interactions. Thus, it cannot be described in terms of the Harris-Andersson model (i.e., Pauli repulsion and its weakening by empty $d$ states).
Source: Physical Review Letters
Authors: B. Hammer, M. Scheffler
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1983648185