Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures

Brian C. Wyatt, Matthew G. Boebinger, Zachary D. Hood, Shiba Adhikari, Paweł Piotr Michałowski, Srinivasa Kartik Nemani, Murali Gopal Muraleedharan, Annabelle Bedford, Wyatt J. Highland, Paul R. C. Kent, Raymond R. Unocic and Babak Anasori ()
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Brian C. Wyatt: Indiana University – Purdue University Indianapolis
Matthew G. Boebinger: Oak Ridge National Laboratory
Zachary D. Hood: Argonne National Laboratory
Shiba Adhikari: Argonne National Laboratory
Paweł Piotr Michałowski: Łukasiewicz Research Network - Institute of Microelectronics and Photonics
Srinivasa Kartik Nemani: Indiana University – Purdue University Indianapolis
Murali Gopal Muraleedharan: Oak Ridge National Laboratory
Annabelle Bedford: Indiana University – Purdue University Indianapolis
Wyatt J. Highland: Indiana University – Purdue University Indianapolis
Paul R. C. Kent: Oak Ridge National Laboratory
Raymond R. Unocic: Oak Ridge National Laboratory
Babak Anasori: Indiana University – Purdue University Indianapolis

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract Transition metal carbides have been adopted in energy storage, conversion, and extreme environment applications. Advancements in their 2D counterparts, known as MXenes, enable the design of unique structures at the ~1 nm thickness scale. Alkali cations have been essential in MXenes manufacturing processing, storage, and applications, however, exact interactions of these cations with MXenes are not fully understood. In this study, using Ti3C2Tx, Mo2TiC2Tx, and Mo2Ti2C3Tx MXenes, we present how transition metal vacancy sites are occupied by alkali cations, and their effect on MXene structure stabilization to control MXene’s phase transition. We examine this behavior using in situ high-temperature x-ray diffraction and scanning transmission electron microscopy, ex situ techniques such as atomic-layer resolution secondary ion mass spectrometry, and density functional theory simulations. In MXenes, this represents an advance in fundamentals of cation interactions on their 2D basal planes for MXenes stabilization and applications. Broadly, this study demonstrates a potential new tool for ideal phase-property relationships of ceramics at the atomic scale.

Date: 2024
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DOI: 10.1038/s41467-024-50713-2

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