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Predicting A-Element Substitution and MXene Formation in Reactions Between MAX Phases and Molten Salts
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering. (Wallenberg Initiative Materials Science for Sustainability (WISE))ORCID iD: 0000-0002-1345-0006
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering. (Wallenberg Initiative Materials Science for Sustainability (WISE))
2025 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 64, no 37, article id e202506622Article in journal (Refereed) Published
Abstract [en]

Selective etching has emerged as a key method for synthesizing 2D materials, with the conversion of MAX phases to MXenes being by far the most widely studied and reported example. While traditional methods rely on etching in primarily acidic aqueous media, molten salts offer an intriguing alternative. However, the current understanding of MAX phase reactivity in molten salts is limited, restricting our ability to predict reaction outcomes. In this study, we present a computational framework that uses process-specific phase diagrams to model A-element substitution and MXene formation, as well as competing side reactions. Applying this approach to Ti3AlC2, V2AlC, and Ti2AlN in ZnCl2 molten salt, we reveal distinct reaction behaviors despite identical redox potentials-defined here by the Al-to-Zn exchange-of key processes. Our findings underscore the limitations of predicting reactions based solely on redox potentials and show that our model can capture key trends in MXene synthesis. Beyond MXenes, our methodology lays the groundwork for identifying new 2D materials accessible through molten salt etching.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2025. Vol. 64, no 37, article id e202506622
Keywords [en]
2D materials; MAX phases; MXene formation; Molten salt etching; Thermodynamic modeling
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-217518DOI: 10.1002/anie.202506622ISI: 001542899000001PubMedID: 40590683Scopus ID: 2-s2.0-105012373615OAI: oai:DiVA.org:liu-217518DiVA, id: diva2:1996796
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [2019.0433, 2020.0033]; European Union (ERC, MULTI2D) [101087713]; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoping University [SFO-Mat-LiU 2009-00971]; Wallenberg Initiative Materials Science for Sustainability (WISE) - KAW Foundation; Swedish Research Council [2022-06725]; European Research Council (ERC) [101087713] Funding Source: European Research Council (ERC)

Available from: 2025-09-10 Created: 2025-09-10 Last updated: 2025-10-14Bibliographically approved

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Björk, JonasRosén, Johanna

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