Structure of Fe(III) sites in Iron substituted aluminophosphates: a computational and X-ray spectroscopic investigation

摘要

We compare the structure of Fe(III) active sites in the small pore FeAlPO-18 and large porernFeAlPO-5 catalysts prepared using appropriate structure directing agents. Both Fe K-edge Xrayrnabsorption spectroscopy and atomistic simulation methods suggest that Fe(III) ionsrnsubstitutes for Al(III) and is present in tetrahedral coordination in the calcined and dehydratedrncatalysts.