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

James A. Dawson, Andrew J. Naylor, Christopher Eames, Matthew R. Roberts, Wei Zhang, Henry J. Snaith, Peter G Bruce, Muhammed Islam

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1818-1824
Number of pages7
JournalACS Energy Letters
Volume2
Issue number8
Early online date14 Jul 2017
DOIs
Publication statusPublished - 11 Aug 2017

Fingerprint

Intercalation
Lithium
Metals
Perovskite
X ray diffraction analysis
Density functional theory
Lead
Diffraction

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Energy Engineering and Power Technology
  • Fuel Technology
  • Renewable Energy, Sustainability and the Environment
  • Materials Chemistry

Cite this

Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites. / Dawson, James A.; Naylor, Andrew J.; Eames, Christopher; Roberts, Matthew R.; Zhang, Wei; Snaith, Henry J.; Bruce, Peter G; Islam, Muhammed.

In: ACS Energy Letters, Vol. 2, No. 8, 11.08.2017, p. 1818-1824.

Research output: Contribution to journalArticle

Dawson, James A. ; Naylor, Andrew J. ; Eames, Christopher ; Roberts, Matthew R. ; Zhang, Wei ; Snaith, Henry J. ; Bruce, Peter G ; Islam, Muhammed. / Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites. In: ACS Energy Letters. 2017 ; Vol. 2, No. 8. pp. 1818-1824.
@article{d90ace3e7d6a4b97887a3de5d2302920,
title = "Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites",
abstract = "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.",
author = "Dawson, {James A.} and Naylor, {Andrew J.} and Christopher Eames and Roberts, {Matthew R.} and Wei Zhang and Snaith, {Henry J.} and Bruce, {Peter G} and Muhammed Islam",
year = "2017",
month = "8",
day = "11",
doi = "10.1021/acsenergylett.7b00437",
language = "English",
volume = "2",
pages = "1818--1824",
journal = "ACS Energy Letters",
issn = "2380-8195",
publisher = "American Chemical Society",
number = "8",

}

TY - JOUR

T1 - Mechanisms of Lithium Intercalation and Conversion Processes in Organic-Inorganic Halide Perovskites

AU - Dawson, James A.

AU - Naylor, Andrew J.

AU - Eames, Christopher

AU - Roberts, Matthew R.

AU - Zhang, Wei

AU - Snaith, Henry J.

AU - Bruce, Peter G

AU - Islam, Muhammed

PY - 2017/8/11

Y1 - 2017/8/11

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85033396489&partnerID=8YFLogxK

U2 - 10.1021/acsenergylett.7b00437

DO - 10.1021/acsenergylett.7b00437

M3 - Article

VL - 2

SP - 1818

EP - 1824

JO - ACS Energy Letters

JF - ACS Energy Letters

SN - 2380-8195

IS - 8

ER -