Mechanisms for deNOx and deNO Processes on FAU Zeolite with a Bimetallic Cu-Fe Dimer in the Presence of a Hydroxyl Group-DFT Theoretical Calculations.

In this paper, a detailed mechanism is discussed for two processes: deNOx and deNO. An FAU catalyst was used for the reaction with Cu-Fe bimetallic adsorbates represented by a dimer with bridged oxygen. Partial hydration of the metal centres in the dimer was considered.

Change in the Nature of ZSM-5 Zeolite Depending on the Type of Metal Adsorbent-The Analysis of DOS and Orbitals for Iron Species.

Transition-metal-modified zeolites have recently gained the greatest interest among scientists. Ab initio calculations within the density functional theory were used. The exchange and correlation functional was approximated with the Perdew-Burke-Ernzerhof (PBE) functional.

Theoretical Studies on the Mechanism of deNOx Process in Cu-Zn Bimetallic System-Comparison of FAU and MFI Zeolites.

In the present study we propose a more promising catalyst for the deNOx process to eliminate harmful nitrogen oxides from the environment. The study was performed with a computer calculation using density functional theory (DFT) based on an ab initio method. Two zeolite catalysts, FAU and MFI, were selected with additional Cu-O-Zn bimetallic dimer adsorbed inside the pores of both zeolites.