A DFT Structural Investigation of New Bimetallic PtSn_x Surface Alloys Formed on the Pt(110) Surface and Their Interaction with Carbon Monoxide

Two surface alloys with p(3 x 1) and p(6 x 1) periodicity have been identified after the deposition of metallic Sn on the (1 x 2)-Pt(110) surface. These two structures have been characterized by low energy electron diffraction (LEED), scanning tunneling microscopy (STM), and photoemission spectroscopy. Based on the experimental results and density functional theory (DFT) calculations, we propose atomic models for these surface alloys, which both consist of a highly corrugated row structure with a very similar surface motif. CO temperature-programmed desorption (TPD) experiments indicate that CO desorbs from the PtSn_x surfaces at about 415-425 K compared to 495 K on the clean Pt(110). The energetics and geometry of the CO chemisorption sites have been studied by DFT calculations, obtaining an adsorption energy of 0.7-0.86 eV on p(3 x 1) and 0.9-1.05 eV on p(6 x 1). Overall our theoretical and experimental results indicate that the introduction of Sn strongly reduces the CO adsorption energy on the (110) oriented PtSn_x surfaces.