Bridging adsorption analytics and catalytic kinetics for metal-exchanged zeolites

Abstract

Metal-exchanged zeolites have been widely used in industrial catalysis and separation, but fundamental understanding of their structure–property relationships has remained challenging, largely due to the lack of quantitative information concerning the atomic structures and reaction-relevant adsorption properties of the embedded metal active sites. Here, we report on using low-temperature reactive adsorption of NO to titrate copper-exchanged ZSM5 (Cu-ZSM5). Quantitative descriptors of the atomic structures and adsorption properties of Cu-ZSM5 are established by combining atomistic simulation, density functional theory c, operando molecular spectroscopy, chemisorption and titration measurements. These descriptors are then applied to interpret the catalytic performance of Cu-ZSM5 for NO decomposition. Linear correlations are established to bridge low-temperature adsorption analytics and high-temperature reaction kinetics, which are demonstrated to be generally applicable for understanding the structure–property relationships of metal-exchanged zeolites and foregrounded the development of advanced catalytic materials. Understanding the structure–property relationships of metal-exchanged zeolites is a challenging task. Here, correlations are established between the adsorption properties of Cu-exchanged ZSM5 and the reaction kinetics of NO decomposition, generating descriptors of general applicability to different zeolites.