| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5424089 | Surface Science | 2009 | 9 Pages |
Density functional theory is used to study surface atomic distributions on slabs of PtCo and Pt3Co overall compositions, as well as water molecule adsorption on PtCo(1Â 1Â 1) and Pt-skin structures. Pt-rich surfaces are energetically favored under vacuum in the PtCo and Pt3Co alloys. The adsorption trend on the studied structures agrees with the d-band model, with stronger adsorption at higher surface Co composition. The most stable adsorption site for a water molecule on PtCo surfaces is on top of Co atoms, with the dipole vector parallel to the surface. This water/surface interaction is as strong as that of water molecule on Pt(1Â 1Â 1), whereas bonding to Pt-skin monolayers is found much weaker than that on Pt(1Â 1Â 1). It is found that water interacts mainly through its 1b1 and 3a1 orbitals with d orbitals of the Pt(1Â 1Â 1), PtCo(1Â 1Â 1) and Pt-skin surface atoms. Compared to the sum of the electron densities of the separated systems, the electron density of the water/surface gets depleted along O-Pt on Pt-skin surfaces while it becomes richer in the O-Co bonding region of PtCo.
