Abstract
Carbon monoxide is involved in many chemical and industrial processes, and its removal is of great importance to reduce detrimental environmental and climate impacts. CO is also useful to characterise the metal exchanged in zeolites. Multiple adsorption of CO in zeolite faujasites containing Na cations is investigated through quantum chemical calculations. Density functional theory (DFT) calculations were chosen to investigate the structure of sodium-exchanged cations at site II in Y faujasite and to investigate multiple CO adsorption with Na to predict the structure and the infrared CO stretching signal. DFT analysis using B3LYP, B3LYP-D and M062X showed significant differences in the coordination of Na at site II when three CO are adsorbed. From these investigations, polyadsorption of CO in NaY could lead to threefold-coordinated Na at site II in six-membered rings (6MRs) containing two Al and twofold-coordinated Na at site II in 6MRs containing one Al. These results suggest that introduction of non-bonding interactions is necessary to study polyadsorption of CO in NaY.