Effects of iodine and oxygen modification on the adsorption of methanol onthe Ag(110) surface - A density-functional theory approach

The effects of iodine and oxygen modification on the adsorption of methanol on the Ag(110) surface were studied by density - functional theory (DFT) m ethod using cluster model approximation. It is found that methanol was weak ly adsorbed in the form of physisorption on a clean silver surface. However , after the surface was modified by oxygen or iodine, methanol can undergo a stable form of molecular chemisorption because the pre - adsorption of io dine and oxygen increases the adsorption energy of methanol. And image char ge model was used to verify our deduction that charge modification is the e ssence of modification of iodine and oxygen on the surface of silver cataly st in partial oxidation reaction of methanol to formaldehyde. This may help with the selection of promoter for this kind of reaction.