Surface atomic distribution and water adsorption on Pt-Co alloys Academic Article

abstract

• 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(1 1 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(1 1 1), whereas bonding to Pt-skin monolayers is found much weaker than that on Pt(1 1 1). It is found that water interacts mainly through its 1b1 and 3a1 orbitals with d orbitals of the Pt(1 1 1), PtCo(1 1 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. 2009 Elsevier B.V. All rights reserved.

authors

• Balbuena, Perla

published proceedings

• SURFACE SCIENCE

author list (cited authors)

• Hirunsit, P., & Balbuena, P. B.

citation count

• 21

complete list of authors

• Hirunsit, Pussana||Balbuena, Perla B

publication date

• January 2009

publisher

• Elsevier  Publisher

published in

• Surface Science  Journal

keywords

• Adsorption
• Alloys
• Density Functional Calculations
• Low-index Single Crystal Surfaces

Digital Object Identifier (DOI)

• 10.1016/j.susc.2009.02.004

start page

• 912

end page

• 920

volume

• 603

issue

• 6

URL

• http://dx.doi.org/10.1016/j.susc.2009.02.004