Database of chemisorption energies

A database of molecularly adsorbed species on various surfaces is also included (see Table 4.3). In all cases, the chemisorption energies have been calculated on stepped surfaces using density functional theory (see [56] for details). The metals have been modeled by slabs with at least three close-packed layers. The bcc metals are modeled by the bcc(210) surface and the fee and hep metals have been modeled by the fcc(211) surface. A small discrepancy between the adsorption on the hep metals in the fcc(211) structure is thus expected when the results are compared to the adsorption energies on the correct stepped hep structure instead. When mixing 

Molecular chemisorption energies calculated by density functional theory for various molecules on a number of stepped transition metal surfaces. All values are given in eV per molecule. 

---