Solvent effects on adsorption of CO over CuCl(111) surface: A density functional theory study

摘要

DFT calculations have been performed to investigate the effect of dielectric responses of the solvent environment on the CO adsorption over CuCl(11) surface by using COSMO (conductor-like solvent model) model in Dmol~3. Different dielectric constants, including vacuum, liquid paraffin, methylene chloride, methanol and water solution, are considered. The effects of solvent model on the structural parameters, adsorption energies and vibrational frequency of CO adsorption over CuCl(111) surface have been investigated. The calculation results suggest that solvent effects can improve the stability of CO adsorption and reduce the intensity of C-0 bond, which might mean that solvent is in favor of C-0 bond activation and improve the reaction activity of oxidative carbonylation in a slurry reactor.