Issue 35, 2021

A GGA + U investigation into the effects of cations on the electromagnetic properties of transition metal spinels

Abstract

Spinel oxides are promising low-cost catalysts with manifold and controllable physicochemical properties. Trial and error strategies cannot achieve the effective screening of high-performance spinel catalysts. Therefore, unraveling the structure–performance relationship is the foundation for their rational design. Herein, the effects of cations in tetrahedral and octahedral sites on the electronic structures of spinels were systematically investigated using GGA + U calculations based on ACr2O4 (A = Mn, Fe, Co, Ni, and Zn) and Zn/LiB2O4 (B = Cr, Mn, Fe, Co and Ni). The results indicate that the octahedrally coordinated B cations have notable influence on the electronic structures of spinels. The Jahn–Teller active ions Fe2+, Ni2+, Mn3+, Ni3+, Cr4+ and Fe4+ can remarkably reduce the band gaps of spinels and even change their electroconductibilities. These results will provide theoretical insights into the electronic properties of 3d transition metal spinels.

Graphical abstract: A GGA + U investigation into the effects of cations on the electromagnetic properties of transition metal spinels

Supplementary files

Article information

Article type
Paper
Submitted
09 May 2021
Accepted
07 Jun 2021
First published
21 Jun 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 21851-21856

A GGA + U investigation into the effects of cations on the electromagnetic properties of transition metal spinels

C. Li, P. Li, L. Li, D. Wang, X. Gao and X. J. Gao, RSC Adv., 2021, 11, 21851 DOI: 10.1039/D1RA03621A

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