ArticleChemistry of materials : a publication of the American Chemical Society2024
Pivotal Role of Surface Terminations in MXene Thermodynamic Stability.
Article in Chemistry of materials : a publication of the American Chemical Society, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Two-Dimensional MXenes for a Sustainable Future.Journal of the American Chemical Society · 2026Article
- Review
- Ultra-hydrophilic MXene nanoplatform unraveling plasma N-glycopeptide in epidural-related maternal fever.Mikrochimica acta · 2026Article
- Exploring the Antimicrobial Potential of Vanadium-Based MXenes for Biomedical Applications.MicrobiologyOpen · 2026Article
- Engineering MXenes: Tunable Mechanical Properties and Applications in Structural Systems.Materials (Basel, Switzerland) · 2026Review
- Review
- Exploring the advances in 2D materials as a quest for energy storage electrode materials.RSC advances · 2026Review
- MXene- and MOF-Based Hydrogels: Emerging Platforms for Electrochemical Biosensing and Health Monitoring.Micromachines · 2026Review
- Advancing Energy Development with MBene: Chemical Mechanism, AI, and Applications in Energy Storage and Harvesting.Nano-micro letters · 2026Review
- Advances in MXene Materials: Fabrication, Properties, and Applications.Materials (Basel, Switzerland) · 2025Review
- Effects of Etching and Delamination on Biocompatibility of Ti-Based MXenes.ACS applied materials & interfaces · 2025Article
- Terminal group engineering of TiScientific reports · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
MXenes, i.e., two-dimensional transition metal carbides and nitrides, have been reported as promising materials for various applications, including energy storage, biomedicine, and electronics. The family of MXenes has proliferated, and the chemical space of synthesized MXenes has expanded to 13 transition metals and a dozen elements in surface terminations. The diverse chemistry of MXenes enables systematical tuning of MXene properties to meet the needs of target applications. However, synthesizing new MXene compositions largely relies on a trial-and-error approach. To overcome it, computational predictions of MXene compositions that are thermodynamically stable are crucial to rationalize experimental efforts. Here, we report a comprehensive computational screening for thermodynamically stable MXenes across 29 transition metals and 11 surface terminations. Density functional theory calculations are employed to compute the energy above the convex energy hull as a descriptor of thermodynamic stability. The results are analyzed to explore factors crucial for determining the thermodynamic stability of MXenes, by which the chemistry of surface terminations is found to play a crucial role. The insights on the chemistry of 998 MXene compositions predicted to be (meta)stable are given to systematically guide further research on MXene synthesis and application.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.