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Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites

Lookup NU author(s): Dr James DawsonORCiD



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


© 2017 American Chemical Society.Organic-inorganic halide perovskites are attracting extraordinary attention in the field of energy materials. The reaction of hybrid lead halide perovskites with Li metal has recently been proposed for a number of potential applications. However, the mechanisms for Li uptake in such materials, such as intercalation and conversion, are still unknown. Using a combination of density functional theory and electrochemical and diffraction techniques, we consider Li intercalation and conversion reactions in CH3NH3PbI3, CH3NH3PbBr3, and CH3NH3PbCl3. Our simulations suggest that conversion reactions with Li are far more energetically preferable in these materials than Li intercalation. Calculations confirm the formation of Pb metal as a result of Li conversion in all three materials, and this is supported by X-ray diffraction analysis of CH3NH3PbBr3. The results of this study provide fresh insights into lithium and halide perovskite reactions that will hopefully drive further exploration of these materials for a wider variety of energy applications.

Publication metadata

Author(s): Dawson JA, Naylor AJ, Eames C, Roberts M, Zhang W, Snaith HJ, Bruce PG, Saiful Islam M

Publication type: Article

Publication status: Published

Journal: ACS Energy Letters

Year: 2017

Volume: 2

Issue: 8

Pages: 1818-1824

Print publication date: 11/08/2017

Online publication date: 21/07/2017

Acceptance date: 14/07/2017

Date deposited: 16/01/2020

ISSN (electronic): 2380-8195

Publisher: American Chemical Society


DOI: 10.1021/acsenergylett.7b00437


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