Influence of Inversion on Mg Mobility and Electrochemistry in Spinels

Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Urban, Alexander; Bo, Shou-Hang; Ceder, Gerbrand

doi:10.1021/acs.chemmater.7b02820

Influence of Inversion on Mg Mobility and Electrochemistry in Spinels

Journal Article · Thu Aug 24 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b02820· OSTI ID:1476545

^[1]; ^[2]; Urban, Alexander ^[2]; Bo, Shou-Hang ^[2]; Ceder, Gerbrand ^[3]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Univ. of California, Berkeley, CA (United States). Department of Materials Sciences and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. In this study, using first-principles calculations and percolation theory, we explore the extent to which spinel inversion influences Mg²⁺ ionic mobility in MgMn₂O₄ as a prototypical cathode, and MgIn₂S₄ as a potential solid electrolyte. We find that spinel inversion and the resulting changes of the local cation ordering give rise to both increased and decreased Mg²⁺ migration barriers, along specific migration pathways, in the oxide as well as the sulfide. To quantify the impact of spinel inversion on macroscopic Mg²⁺ transport, we determine the percolation thresholds in both MgMn₂O₄ and MgIn₂S₄. Furthermore, we analyze the impact of inversion on the electrochemical properties of the MgMn₂O₄ cathode via changes in the phase behavior, average Mg insertion voltages and extractable capacities, at varying degrees of inversion. In conclusion, our results confirm that inversion is a major performance limiting factor of Mg spinels and that synthesis techniques or compositions that stabilize the well-ordered spinel structure are crucial for the success of Mg spinels in multivalent batteries.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1476545

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 18 Vol. 29; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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