Direct catalytic decomposition of NO with Cu–ZSM-5: A DFT–ONIOM study

Facile synthesis of spinel Cu1.5Mn1.5O4 microspheres with high activity for the catalytic combustion of diesel soot

“…1404 cm À1 can be obviously observed at 400 C. 43 The evolution of the NO 2 À peak and the appearence of the NO 3 À peak both indicate the gradual oxidation of NO x species on the catalyst surface with increasing temperature. In addition, the presence of both NO + ($2320 cm À1 ) 44 and the Cu 2+ $NO 2 intermediates ($1605 cm À1 ) 42 is also conrmed by the spectra.…”

“…decreases with increasing temperatures (RT-400 C), 42 and NO 3 À peak ca. 1404 cm À1 can be obviously observed at 400 C. 43 The evolution of the NO 2 À peak and the appearence of the NO 3 À peak both indicate the gradual oxidation of NO x species on the catalyst surface with increasing temperature.…”

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

“…For Cu‐based zeolites, the situation is quite similar to that of Fe‐based zeolites, and the main debates are focusing on the forms of active sites. Izquierdo et al and Morpurgo et al took Cu‐ZSM‐5 as a example and calculated the isolated or dimeric Cu + active sites by virtue of the DFT‐ONIOM method and cluster model, respectively, indicating that both isolated and dimeric Cu + species can catalyze NO decomposition, but the process over dimeric Cu + needs to overcome a higher energy barrier.…”

Computational modelling of inorganic solids

“…Other reactions are catalysed by ZSM-5 with transition metal ions. Izquierdo et al 142 have studied the catalytic decomposition of NO 2 and NO with Cu-ZSM-5.…”