C Lamberti, A Zecchina, E Groppo… - Chemical Society …, 2010 - pubs.rsc.org
This critical review describes the reactivity of heterogeneous catalysts from the point of view of four simple, but essential for Chemistry, molecules (namely dihydrogen, carbon …
A periodic density functional theory study complemented by ab initio thermodynamic analysis was carried out to identify the active sites and mechanism of selective oxidation of …
Cu-zeolites are highly promising heterogeneous catalysts for a variety of chemical reactions. Knowledge of the location and coordination of copper in the zeolite lattice is key to fully …
The present work highlights recent advances in elucidating the methane oxidation mechanism of the inorganic Cu-ZSM-5 biomimic and in identifying the reactive intermediates …
J Sauer, M Sierka - Journal of Computational Chemistry, 2000 - Wiley Online Library
The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long‐range interactions …
Understanding the formation mechanism of the [Cu2O] 2+ active site in Cu–ZSM-5 is important for the design of efficient catalysts to selectively convert methane to methanol and …
Zeolites containing transition-metal ions (TMIs) often show promising activity as heterogeneous catalysts in pollution abatement and selective oxidation reactions. In this …
We present a multitechnique (EPR, XANES, EXAFS, and IR of adsorbed NO) study of the coordination and oxidation chemistry of copper species hosted in mordenite (MOR) zeolite …
Copper‐containing zeolites, such as mordenite (MOR), have recently gained increased attention as a consequence of their catalytic potential. While the preferred copper loadings …