Selective Catalytic Reduction of NO by NH3 on Cu-Faujasite Catalysts: An Experimental and Quantum Chemical Approach

The State of the Art in Selective Catalytic Reduction of NOxby Ammonia Using Metal‐Exchanged Zeolite Catalysts

“…Moreover, the Brønsted acidity may also influence the activity of the metal exchange sites. Delahay et al (139) found out by SCR experiments with Na/Cu-FAU zeolites and by quantum chemical calculations that the presence of protons accelerates the reoxidation of Cu þ to Cu 2þ , thereby increasing the SCR activity.…”

Advanced X‐ray Absorption Spectroscopy Analysis to Determine Structure‐Activity Relationships for Cu‐Zeolites in the Direct Conversion of Methane to Methanol

“…On this basis, it is believed that the active Cu‐sites are situated inside the supercage (site II* and III). Although, it should be noted that Cu situated inside the sodalite cage have been observed to migrate towards the supercage in certain atmospheres, such as in the presence of CO …”

Cation Migration and Structural Deformations upon Dehydration of Nickel-Exchanged NaY Zeolite: A Combined Neutron Diffraction and Monte Carlo Study

“…[18][19][20][21][22][23] In addition, the propensity of cations to move from one particular site to another (possibly in a distinct cage) upon addition of molecules, for instance adsorbed water or a reactant, has been largely demonstrated. [24][25][26] Nevertheless, due to the entailed computational cost of DFT, accurate theoretical descriptions are currently limited to clusters containing only up to a few 10-100 atoms. For zeolites, in which unit cells usually contain more than 100 TO 2 tetrahedra (i.e.…”