Inorganic Chemistry
Inorganic Chemistry
5 years ago

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations

Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations
Robert A. Schoonheydt, Max L. Bols, Bert F. Sels, Kristine Pierloot, Simon D. Hallaert, Pieter Vanelderen
Fe(II) atoms at different six-membered-ring (6MR) cation exchange sites in *BEA, ZSM-5, and FER were investigated using DFT and multirefence (CASSCF/CASPT2) methods in order to gain insight into the nature of α-Fe. These calculations demonstrate that α-Fe is a stable square-planar Fe(II) species located at 6MR with a specific Al distribution. It is also shown that a significant contribution to the stability of these square-planar sites is caused by Fe 3dz2 4s mixing.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01653

DOI: 10.1021/acs.inorgchem.7b01653

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