Rationalization of Diversity in Spinel MgFe2O4 Surfaces

Guo, Haoyue; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Liu, Ping

doi:10.1002/admi.201901218

Rationalization of Diversity in Spinel MgFe₂O₄ Surfaces

Journal Article · Tue Oct 01 00:00:00 EDT 2019 · Advanced Materials Interfaces

DOI:https://doi.org/10.1002/admi.201901218· OSTI ID:1571421

Guo, Haoyue ^[1]; Marschilok, Amy C. ^[1]; Takeuchi, Kenneth J. ^[1]; Takeuchi, Esther S. ^[2]; ^[2]

Stony Brook Univ., NY (United States)
Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Spinel magnesium ferrite (MgFe₂O₄) is a prospective anode material for lithium ion batteries (LIBs). In this study, using density functional theory the first systematic study of diverse MgFe₂O₄ surfaces is reported in three types of spinel structures: normal, mixed, inverse, which can have significant impact on the initial lithiation. The results show that the faceting and therefore the shape of MgFe₂O₄ crystals strongly depend on the bulk structures. Upon going from normal, mixed to inverse spinel, the energetically preferred facets of MgFe₂O₄ vary from the combination of (1 0 0) and (3 1 1), soly {1 0 0} to a combination of (1 0 0), (0 0 1), (1 1 1), and (3 1 1), respectively, depending on the distribution of Mg²⁺ in the spinel structure. However, there is one common descriptor to the stable surfaces among all three MgFe₂O₄ systems: high density of Mg²⁺ exposed to the surface. Finally, this study rationalizes the essential effect of the substitution of Zn²⁺ for Mg²⁺ in ferrites and provides new insights on how to control the shape of ferrite materials and thus tune the performances of LIBs.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2mt)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012673; SC0012704

OSTI ID:: 1571421

Alternate ID(s):: OSTI ID: 1567917

Report Number(s):: BNL--212233-2019-JAAM

Journal Information:: Advanced Materials Interfaces, Journal Name: Advanced Materials Interfaces Journal Issue: 22 Vol. 6; ISSN 2196-7350

Publisher:: Wiley-VCHCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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ferrite
spinel
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Rationalization of Diversity in Spinel MgFe2O4 Surfaces

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Rationalization of Diversity in Spinel MgFe₂O₄ Surfaces