New solid-state table: estimating d-band characteristics for transition metal atoms

A tight-binding model parameterised by a database of density functional theory calculations is presented and used to estimate the d-band characteristics of bulk systems as well as mono- and bimetallic surface structures. The model incorporates the effects of both electronic and geometric contributions. A d-band width formalism relating surface reactivity with the surface electronic structure is presented and it is shown that the proposed model can be used to estimate the surface electronic structure as well as to explain trends in catalytic properties of metal and alloy surfaces in terms of surface and adsorbate orbital properties.