Adsorption of carbon monoxide on Ag(I)-ZSM-5 zeolite: An ab initio density functional theory study

► Significant difference in adsorption energy is found for CO adsorbed on different Ag+-exchange sites. ► Energetically stable sites in Ag-ZSM-5 are found. ► Introduction of the two Al atoms to the site of Ag-ZSM-5 results in a reduction of CO adsorption energy. ► Comparison of CO adsorption energy on the corresponding charge-exchange sites of Ag-ZSM-5 and Cu-ZSM-5 is made.