Publication date: 21st July 2025
MXenes, a family of two-dimensional transition metal carbides, nitrides, and carbonitrides, are synthesized by selectively etching the A-layer from MAX phases—layered ternary compounds where M is an early transition metal, A is a group 12–16 element, and X is carbon and/or nitrogen. The resulting materials retain a layered structure and are typically functionalized with surface groups such as O, OH, or F, depending on the synthesis route and subsequent treatments.
These surface terminations critically influence both the stability and catalytic properties of MXenes. While high-temperature hydrogen treatment can strip away these groups, producing bare MXene surfaces, such configurations often exhibit excessive reactivity for practical applications. Instead, stable terminated surfaces dominate under realistic conditions and play a central role in dictating catalytic behavior. Additionally, alternative stacking arrangements further contribute to the diversity of MXene surface chemistry.
In this work, we use dispersion-corrected density functional theory (DFT) to study how different terminations and stacking geometries impact the catalytic potential of selected MXenes. Focusing on the (reverse) water-gas shift reaction as a model system, we find that certain surface groups degrade upon gas interaction, while others allow for effective modulation of reactivity. Our results highlight the tunability of MXene catalytic behavior through targeted surface engineering, offering a strategic approach to the development of next-generation catalytic materials.
This work was supported by CICECO – Aveiro Institute of Materials (UIDB/50011/2020, UIDP/50011/2020, LA/P/0006/2020) and HydroForMX (2023.12765.PEX), funded by FCT/MEC, Portugal. Computational resources were provided by the National Network for Advanced Computing (2023.13633.CPCA). JDG acknowledges support from FCT (2023.06511.CEECIND).
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