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Title: Rationalization of Diversity in Spinel MgFe2O4 Surfaces

Abstract

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.

Authors:
 [1];  [1];  [1];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Stony Brook Univ., NY (United States)
  2. Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2mt); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1571421
Alternate Identifier(s):
OSTI ID: 1567917
Report Number(s):
BNL-212233-2019-JAAM
Journal ID: ISSN 2196-7350
Grant/Contract Number:  
SC0012704; SC0012673
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Materials Interfaces
Additional Journal Information:
Journal Volume: 6; Journal Issue: 22; Journal ID: ISSN 2196-7350
Publisher:
Wiley-VCH
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; MgFe2O4; ferrite; spinel; DFT; surface diagram

Citation Formats

Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., and Liu, Ping. Rationalization of Diversity in Spinel MgFe2O4 Surfaces. United States: N. p., 2019. Web. doi:10.1002/admi.201901218.
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Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., & Liu, Ping. Rationalization of Diversity in Spinel MgFe2O4 Surfaces. United States. https://doi.org/10.1002/admi.201901218
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Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., and Liu, Ping. Tue . "Rationalization of Diversity in Spinel MgFe2O4 Surfaces". United States. https://doi.org/10.1002/admi.201901218. https://www.osti.gov/servlets/purl/1571421.
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@article{osti_1571421,
title = {Rationalization of Diversity in Spinel MgFe2O4 Surfaces},
author = {Guo, Haoyue and Marschilok, Amy C. and Takeuchi, Kenneth J. and Takeuchi, Esther S. and Liu, Ping},
abstractNote = {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.},
doi = {10.1002/admi.201901218},
journal = {Advanced Materials Interfaces},
number = 22,
volume = 6,
place = {United States},
year = {Tue Oct 01 00:00:00 EDT 2019},
month = {Tue Oct 01 00:00:00 EDT 2019}
}
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https://doi.org/10.1002/admi.201901218
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