O-W-Seg-9 Density Functional Theory Study of HCO (formyl) and COH Surface Reaction Intermediates on Pt(111) and Effects of Water on the Intermediates

Wednesday, June 5, 2013: 1:50 PM
Segell (Galt House Hotel)
Líney Árnadóttir, Oregon State University, USA, Hannes Jónsson, Science Institute of the University of Iceland, Iceland and Eric M. Stuve, University of Washington, USA.
DFT study of the C:O:H reaction intermediates in the presence of water on the Pt(111) surface. The C-OH form is more stable at lower water coverages but dissociates under water bilayer where the H-CO form is stable. The C-O vibration frequency for these adsorbates is strongly depended on adsorption site.

Extended Abstracts: