Pivotal role of surface terminations in MXene thermodynamic stability

Rems, Ervin (author), Hu, Yong-Jie (author), Gogotsi, Yury G. (author), Dominko, Robert (author)

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.

• Language: English
• Keywords: energy, materials, thermodynamic stability, transition metals, two dimensional materials
• Work type: Article
• Typology: 1.02 - Review Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2024
• Number of pages: Str. 10295−10306
• Numbering: Vol. 36, iss. 20
• PID: 20.500.12556/RUL-165250
• UDC: 620.1/.2
• ISSN on article: 1520-5002
• DOI: 10.1021/acs.chemmater.4c02274
• COBISS.SI-ID: 216643843
• Publication date in RUL: 28.11.2024

Record is a part of a journal

• Title: Chemistry of materials
• Shortened title: Chem. mater.
• Publisher: American Chemical Society
• ISSN: 1520-5002
• COBISS.SI-ID: 17044263

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: materiali, kovine, karbidi, nitridi, shranjevanje energije, elektronika, biomedicina