Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries

Wang, Chuhong; Mueller, Tim; Assary, Rajeev S.

doi:10.1021/acs.chemmater.2c01954

Title: Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries

Journal Article · Thu Sep 22 00:00:00 EDT 2022 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.2c01954· OSTI ID:1905892

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Argonne National Laboratory (ANL), Lemont, IL (United States). Materials Science Division; Johns Hopkins University, Baltimore, MD (United States)
Johns Hopkins University, Baltimore, MD (United States)
Argonne National Laboratory (ANL), Lemont, IL (United States). Materials Science Division; Argonne National Laboratory (ANL), Argonne, IL (United States). Joint Center for Energy Storage Research (JCESR)

Multivalent-ion batteries have attracted growing attention due to their high theoretical energy density that potentially outperforms Li-ion batteries. One of the critical challenges of realizing a multivalent-ion battery is the strong polarization that results in the sluggish intercalation of ions in the host lattice, which motivates a fundamental understanding of multivalent-ion dynamics in solid-state materials. In this contribution, we investigate the diffusion mechanisms of divalent ions in a novel Mg anode coating, BiOCl, using first-principles informed learning-on-the-fly molecular dynamics. Based on nanosecond-scale dynamics observations, we gained insights into the concerted diffusion mechanism of Mg cation site-to-site hopping facilitated by synchronous anion rotational motion. Furthermore, we compute the Mg-ion diffusion in additional candidate host structures screened from available layered materials space. Here, the results suggest the co-operative divalent cation-anion motion is likely a common phenomenon in layered oxyhalide structures. Our findings provide a new perspective on how to enhance multivalent-ion diffusion in layered materials.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1905892

Journal Information:: Chemistry of Materials, Vol. 34, Issue 19; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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