Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies

Liao YK, Bruzzese PC, Hartmann M, Poppl A, Chiesa M (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Journal of Physical Chemistry C American Chemical Society

DOI: 10.1021/acs.jpcc.0c09484

Abstract

X-/Q-band electron paramagnetic resonance (EPR) and hyperfine sublevel correlation (HYSCORE) spectroscopies have been employed, in conjunction with density functional theory (DFT) modeling, to determine the location of Cr5+ions in SAPO-5 zeotype materials. The interaction of the unpaired electron of the paramagnetic Cr5+ species with 27Al could be resolved, allowing for the first detailed structural analysis of Cr5+ paramagnetic ions in SAPO materials. The interpretation of the experimental results is corroborated by DFT modeling, which affords a microscopic description of the system investigated. The EPR-active species is found to be consistent with isolated Cr5+ species isomorphously substituted in the framework at P5+ sites.

Authors with CRIS profile

Martin Hartmann Professur für Katalyse

Additional Organisation(s)

Interdisziplinäres Zentrum Erlangen Catalysis Resource Center (ECRC)

Involved external institutions

University of Turin / Università degli Studi di Torino (UNITO) IT Italy (IT) Universität Leipzig DE Germany (DE)

How to cite

APA:

Liao, Y.K., Bruzzese, P.C., Hartmann, M., Poppl, A., & Chiesa, M. (2021). Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies. Journal of Physical Chemistry C. https://dx.doi.org/10.1021/acs.jpcc.0c09484

MLA:

Liao, Yu Kai, et al. "Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies." Journal of Physical Chemistry C (2021).

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