Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface

This work investigates the CO adsorption on metallic Cu(100) surface using periodic DFT computations. was studied at varying coverages from 1/16 ML to 1/1 for a combination of positions (4-fold, bridge and top). The results showed that energies are coverage dependent, however, not enough identify site coverage. However, C-O stretching frequencies almost unique positions. energy changes between -250 kJ/mol +21 kJ/mol; similarly, vibrations’ range in 1702 cm-1 2110 interval, within Nevertheless, under saturation (θCO ≈ 0.55ML) preferable is on-top position identified with frequency around ~2100 ~117 energy.