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Journal article
Understanding the Effect of Oxygen on M5AX4 Structure, Stability, and Mechanical Properties
Chemistry of Materials , v 38(1), pp 231-239
19 Dec 2025
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Abstract
M5X4, the newest and thickest structures in the MXene family, shows promise as mechanically robust nanomaterials. However, the essential role of oxide in their synthesis is poorly understood, which poses a challenge for discovering new M5AX4 MAX phase precursors. One possibility is that oxygen dissolves into the carbon sublattice, forming stable oxycarbide layers within the MAX phase. Herein, we investigate the layer-by-layer elemental composition of three M5AX4 compositions: Ti2.5Ta2.5AlC4, Ti2.675Nb2.325AlC4, and Mo4VAlC4. By modeling the structural stability of each composition, we investigate the possible stabilizing role of oxygen. To guide future application of M5X4 MXenes, we also calculate the electronic structure and mechanical properties of the parent M5AX4 MAX phases. This work clarifies the role of oxygen incorporation into MAX phases and its implications for the synthesis and potential applications of their MXene derivatives.
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Details
- Title
- Understanding the Effect of Oxygen on M5AX4 Structure, Stability, and Mechanical Properties
- Creators
- Marley V Downes - Drexel UniversityMartin Dahlqvist - Linköping UniversityPawel Michałowski - Łukasiewicz Research NetworkJohanna Rosen - Linköping UniversityYury Gogotsi (Corresponding Author) - Drexel University, Materials Science and Engineering
- Publication Details
- Chemistry of Materials , v 38(1), pp 231-239
- Publisher
- ACS Publications
- Number of pages
- 9
- Grant note
- The authors would like to acknowledge the U.S. National Science Foundation (CHE-2318105 (M-STAR CCI)) for funding this work. M.D. thanks the Drexel UREP Undergraduate Research Grant and Murata Manufacturing, Japan, for their funding of her undergraduate research. P.P.M. was supported by the National Science Centre, Poland, within SONATABIS142024/54/E/ST11/00171andtheNational Centre for Research and Development (NCBR) within LIDER XII LIDER/8/0055/L-12/20/NCBR/2021 projects. J.R. acknowledges support from the Knut and Alice Wallenberg (KAW) Foundation for a Scholar Grant (2023.0250) and Project Funding(KAW2020.0033).The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden(NAISS)at the National Supercomputer Centre (NSC) and the PDC Center for High Performance Computing, partially funded by the Swedish Research Council through grant agreement no.202206725. J.R. and Y.G. acknowledge support from the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by KAW.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:001643582800001
- Scopus ID
- 2-s2.0-105027261266
- Other Identifier
- 991022138981004721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary