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

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.