Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach

Abstract

Emissions of diesel exhaust gas in confined work environments are a major health and safety concern, because of exposition to nitrogen oxides (NO_x). Removal of these pollutants from exhaust gas calls for engineering of an optimum sorbent for the selective trapping of NO and NO₂ in the presence of water. To this end, periodic density functional theory calculations along with a recent dispersion correction scheme, namely the Tkatchenko-Scheffler scheme coupled with iterative Hirshfeld partitioning TS/HI, were performed to investigate the interactions between NO, NO₂, H₂O and a series of divalent cation (Be²⁺, Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, Fe²⁺, Cu²⁺, Zn²⁺, Pd²⁺, and Pt²⁺) faujasites. This enabled the identification of the optimum zeolites to selectively capture NO_x in the presence of H₂O, with respect to two important criteria, such as thermodynamic affinity and regeneration. Our results revealed that Pt²⁺ and Pd²⁺ containing faujasites are the best candidates for effective capture of both NO and NO₂ molecules, which paves the way towards the use of these sorbents to address this challenging application.