Density functional study of the interaction of Cu+ ion-exchanged zeolites with H2O and SO2 molecules

Theoretical investigation of NH3‐SCR processes over zeolites: A review

“…Sierraalta and coworkers investigated the issue a decade ago. Using a 3T cluster model, they calculated the adsorption of NO, NO 2 , O 2 , NH 3 , and SO 2 over metal‐ZSM‐5.…”

Influence of isomorphous substitution on NO and N2O thermochemistry on Au/ZSM‐5 catalyst

“…To model this system, one Au +1 ion was set on a bridge between two oxygen atoms as shown in Figure 1. We 42–45, as well as other authors 41, 46, used similar models to model an exchange site inside a zeolite framework. In the models employed in this work, physical–chemical effects such as van der Waals type interactions or electrostatics present in the zeolite framework are not included due to the size of the models.…”

Application of Density Functional Theory in Soil Science

“…During 1982-1999, SO 2 emissions have reduced by approximately 65% in Europe and 40% in the United States, and SO 2 emissions in China decline in the late 1990s while again increase after then. DFT calculations provide useful information about the adsorption of SO 2 onto mineral surfaces as well as reaction mechanisms that seem difficult to capture by current experimental techniques [34][35][36][37][38][39][40][41][42][43][44][45], which are, however, critical to understand the formation of acid rain at the molecular level and to remediate the ecosystem. Clay minerals, such as alumina (Al 2 O 3 ), iron oxides (Fe x O y ), are good candidates for the adsorption of acid components from acid rain and then convert them into less hazardous compounds.…”