A theoretical investigation of Co adsorption on Pt3Sn alloy

Sümer A., Gülmen M. A., AKSOYLU A. E.

2006 AIChE Annual Meeting, San Francisco, CA, Amerika Birleşik Devletleri, 12 - 17 Kasım 2006, (Tam Metin Bildiri)

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Basıldığı Şehir: San Francisco, CA
  • Basıldığı Ülke: Amerika Birleşik Devletleri
  • Boğaziçi Üniversitesi Adresli: Evet

Özet

The adsorption properties of CO on experimentally verified flat and stepped Pt3Sn surfaces, (111), (110), (001) and (102), were studied. Comparison for flat Pt3Sn (111), Pt3Sn (110), Pt3Sn (001) surfaces and the adsorption of CO on similar sites of Pt(111), Pt(110) and Pt(001) surfaces revealed that adsorption of CO was stronger on Pt surfaces. The comparison of the LDOS profiles of Pt atoms of atop adsorption sites on the same faces of bare Pt3Sn and Pt surfaces showed the effect of alloying with Sn on the electronic properties of Pt atoms. The LDOS analysis of bare sites revealed that there are significant differences between the electronic properties of Pt atoms at stepped Pt3Sn (102) surface and the electronic properties of Pt atoms at flat (110) surface, leading to changes in the CO bonding energies of these Pt atoms. Utilizing LDOS profiles, the electronic properties of bare surface atoms, the electronic property differences coming from surface geometry, the electronic changes of the surface metal atoms of the adsorption site, and that of the adsorbate upon adsorption and the atoms, which contributes to adsorption, can be found. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).