Abstract
The adsorption of CO over monomer, dimer and trimer of copper deposited on a Si O defect on silica surface was studied using the density functional theory formalism (DFT). The results indicate that the CO adsorption strength follows this order: Cu1 > Cu2 ≥ Cu3. With respect to the CO vibrational frequencies, whereas for closed-shell systems (Cu1/SiO 2, Cu3/SiO 2 and Cu 2O) the CO molecule shows, in comparison with free CO, the lower frequency shifts, for the open-shell system (Cu2/SiO 2) it produces the higher frequency shift. This behavior could be related with the variation of polarizabilities due to the interaction of CO with Cu n /SiO 2. The signal at 2130 cm −1 experimentally observed for reduced Cu/SiO 2 catalysts could be assigned to the CO adsorption on a partially electropositive atomic Cu linked to a Si O site.
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