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

Dawson, James A., Naylor, Andrew J., Eames, Christopher, Roberts, Matthew, Zhang, Wei, Snaith, Henry J., Bruce, Peter G. and Islam, M. Saiful (2017) Mechanisms of Lithium Intercalation and Conversion Processes in Organic–Inorganic Halide Perovskites ACS Energy Letters, 2 (8). pp. 1818-1824.

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Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites.doc - Accepted version Manuscript

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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 been recently 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 combina-tion of density functional theory, 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 an 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 explo-ration of these materials for a wider variety of energy applications.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Electronic Engineering
Authors :
Dawson, James A.
Naylor, Andrew J.
Eames, Christopher
Roberts, Matthew
Snaith, Henry J.
Bruce, Peter G.
Islam, M. Saiful
Date : 14 July 2017
DOI : 10.1021/acsenergylett.7b00437
Copyright Disclaimer : Copyright © 2017 American Chemical Society. ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Depositing User : Clive Harris
Date Deposited : 24 Jul 2017 14:24
Last Modified : 16 Jan 2019 18:54

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