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Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-8019-2801
2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 42, 23324-23332 p.Article in journal (Refereed) Published
Description
Abstract [en]

Lithium-sulfur (Li-S) batteries are considered candidates for next-generation energy storage systems due to their high theoretical specific energy. There exist, however, some shortcomings of these batteries, not least the solubility of intermediate polysulfides into the electrolyte generating a so-called "redox shuttle", which gives rise to self-discharge. LiNO3 is therefore frequently used as an electrolyte additive to help suppress this mechanism, but the exact nature of the LiNO3 functionality is still unclear. Here, density functional theory calculations are used to investigate the electronic structure of LiNO3 and a number of likely species (N-2, N2O, LiNO2, Li3N, and Li2N2O2) resulting from the reduction of this additive on the surface of Li metal anode. The N is X-ray photoelectron spectroscopy core level binding energies of these molecules on the surface are calculated in order to compare the results with experimentally reported values. The core level shifts (CLS) of the binding energies are studied to identify possible factors responsible for the position of the peaks. Moreover, solid phases of (cubic) c-Li3N and (hexagonal) alpha-Li3N on the surface of Li metal are considered. The N is binding energies for the bulk phases of Li3N and at the Li3N/Li interfaces display higher values as compared to the Li3N molecule, indicating a clear correlation between the coordination number and the CLS of the solid phases of Li3N.

Place, publisher, year, edition, pages
2017. Vol. 121, no 42, 23324-23332 p.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-337669DOI: 10.1021/acs.jpcc.7b07847ISI: 000414114800009OAI: oai:DiVA.org:uu-337669DiVA: diva2:1170521
Available from: 2018-01-03 Created: 2018-01-03 Last updated: 2018-01-06

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