Experimental and Computational Investigation of Lepidocrocite Anodes for Sodium-Ion Batteries

Markus, Isaac M.; Engelke, Simon; Shirpour, Mona; Asta, Mark; Doeff, Marca

doi:10.1021/acs.chemmater.6b01074

Title: Experimental and Computational Investigation of Lepidocrocite Anodes for Sodium-Ion Batteries

Journal Article · 20 May 2016 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.6b01074 · OSTI ID:1532192

Markus, Isaac M. ^[1]; Engelke, Simon ^[2]; Shirpour, Mona ^[3]; Asta, Mark ^[1]; Doeff, Marca ^[4]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Cambridge, Cambridge (United Kingdom)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Kentucky, Lexington, KY (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

In this work, we investigated several titanates with lepidocrocite-type structures (general formula A_xTi1-_yM_yO₄, with A = Na and M = Li or Mg), having potential utility as anode materials for sodium-ion batteries. First-principles calculations were used to determine key battery metrics, including potential profiles, structural changes during sodiation, and sodium diffusion energy barriers for several compositions, and were compared to experimental results. Site limitations were found to be critical determinants of the gravimetric capacities, which are also affected both by the stacking arrangement of the corrugated layers and the identity of M (Li or Mg). To explain the experimentally observed lattice parameter changes observed as a function of the state of charge, it was necessary to assume the participation of water/solvent during the sodium intercalation process. Here, sodium diffusion barriers were also found to vary as a function of state of charge and diffusion direction, with a spread of 0.06-1.3 eV at low sodium contents, narrowing to 0.3-0.5 eV at higher sodium contents. Based on these results, strategies for selecting and improving the performance of these electrode materials are suggested.

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

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1532192

Journal Information:: Chemistry of Materials, Vol. 28, Issue 12; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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