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Journal article
Pivotal Role of Surface Terminations in MXene Thermodynamic Stability
Chemistry of materials, Vol.36(20), pp.10295-10306
11 Oct 2024
PMCID: PMC11500292
PMID: 39464292
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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- Title
- Pivotal Role of Surface Terminations in MXene Thermodynamic Stability
- Creators
- Ervin Rems - National Institute of ChemistryYong-Jie Hu - Drexel UniversityYury Gogotsi - Drexel UniversityRobert Dominko - National Institute of Chemistry
- Publication Details
- Chemistry of materials, Vol.36(20), pp.10295-10306
- Publisher
- American Chemical Society
- Number of pages
- 12
- Grant note
- The authors acknowledge the financial support of the Slovenian Research and Innovation Agency through grants P2-0423 and N2-0214 as well as the Junior Researchers scheme. The authors gratefully acknowledge the HPC RIVR consortium and EuroHPC JU for funding this research by providing computing resources of the HPC system Vega at the Institute of Information Science, Slovenia. Y.J.H. acknowledges the financial support from the US National Science Foundation under award DMR – 2334275. Y.G. acknowledges the financial support from the US National Science Foundation under M-STAR CCI award.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Identifiers
- 991021929331704721
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