DFT study of benzene and CO co-adsorption on PtCo(111)

V. ORAZI; J. S. ARDENGHI; P. BECHTHOLD; P.V. JASEN; M. E. PRONSATO; E.A. GONZÁLEZ

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2014 vol. 289 p. 502 - 510

0169-4332

 <!-- /* Font Definitions */ @font-face {font-family:"Times New Roman"; panose-1:0 2 2 6 3 5 4 5 2 3; mso-font-charset:0; mso-generic-font-family:auto; mso-font-pitch:variable; mso-font-signature:50331648 0 0 0 1 0;} /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {mso-style-parent:""; margin:0cm; margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:12.0pt; font-family:"Times New Roman";} table.MsoNormalTable {mso-style-parent:""; font-size:10.0pt; font-family:"Times New Roman";} @page Section1 {size:612.0pt 792.0pt; margin:72.0pt 90.0pt 72.0pt 90.0pt; mso-header-margin:36.0pt; mso-footer-margin:36.0pt; mso-paper-source:0;} div.Section1 {page:Section1;} --> CO-adsorption of benzene and CO on PtCo(111) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is −1.62 eV. The calculations indicate a CO molecule with a ∼4◦tilt angle with the normal to the surface. The most important bond is Pt-CCO, as revealed by overlap population analysis. A very small CO?benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed.