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Peer-reviewedCC BYAdvanced Functional Materials

Unraveling MXene Oxidation Mechanisms Under Realistic Gas Environments by In Situ Gas‐Cell TEM

  • Yongfa Cheng1
  • Kunmo Koo2
  • Zizhen Cai1
  • Paty Meza1
  • Yu Wen3
  • Byungseok Seo3
  • Yukun Liu1
  • Xiaobing Hu1,3
  • V. P. Dravid1,3
  1. 1Department of Materials Science and Engineering Northwestern University Evanston Illinois USA
  2. 2School of Materials Science and Engineering Institute of Materials Technology Pusan National University Busan Republic of Korea
  3. 3The NUANCE Center Northwestern University Evanston Illinois USA
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Abstract

The environmental instability of Ti 3 C 2 T x MXenes remains a critical bottleneck impeding their practical deployment in optoelectronics and energy storage. While oxidative degradation is known to compromise their performance, the atomic‐scale dynamics governing this process under realistic environments remain elusive. Here, we present a comprehensive in situ gas‐cell TEM study to visualize the oxidation pathways of Ti 3 C 2 T x under controlled O 2 and H 2 O vapor atmospheres. We identify two distinct, environment‐dependent oxidation mechanisms. In an O 2 environment, strong chemisorption drives a rapid, thermodynamically driven phase transformation characterized by severe lattice strain and the formation of a heterogeneous mixture of rutile and anatase TiO 2 . Conversely, water vapor induces a hydrolysis‐dominated process that initiates at a lower temperature (∼220°C) due to facile surface reactions, yet proceeds with notably sluggish, self‐limiting kinetics. This kinetically moderated pathway preferentially stabilizes a single‐phase anatase structure with a relaxed lattice, attributed to hydroxyl‐mediated passivation. Corroborated by DFT calculations and EELS, we establish an adsorption hierarchy (O 2 > H 2 O) that dictates the reaction barriers and phase evolution. These findings provide a fundamental understanding of MXene degradation, suggesting that excluding moisture is paramount for low‐temperature stability, while preventing oxygen exposure is critical during high‐temperature processing to preserve structural integrity.

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Cite

BibTeXRIS
BibTeX
@article{cheng2026unraveling,
  title = {{Unraveling MXene Oxidation Mechanisms Under Realistic Gas Environments by In Situ Gas‐Cell TEM}},
  author = {Yongfa Cheng and Kunmo Koo and Zizhen Cai and Paty Meza and Yu Wen and Byungseok Seo and Yukun Liu and Xiaobing Hu and V. P. Dravid},
  journal = {Advanced Functional Materials},
  year = {2026},
  month = jun,
  doi = {10.1002/adfm.76211},
  url = {https://doi.org/10.1002/adfm.76211},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Unraveling MXene Oxidation Mechanisms Under Realistic Gas Environments by In Situ Gas‐Cell TEM
AU  - Yongfa Cheng
AU  - Kunmo Koo
AU  - Zizhen Cai
AU  - Paty Meza
AU  - Yu Wen
AU  - Byungseok Seo
AU  - Yukun Liu
AU  - Xiaobing Hu
AU  - V. P. Dravid
PY  - 2026
DA  - 2026/06/01
JO  - Advanced Functional Materials
DO  - 10.1002/adfm.76211
UR  - https://doi.org/10.1002/adfm.76211
AB  - The environmental instability of Ti 3 C 2 T x MXenes remains a critical bottleneck impeding their practical deployment in optoelectronics and energy storage. While oxidative degradation is known to compromise their performance, the atomic‐scale dynamics governing this process under realistic environments remain elusive. Here, we present a comprehensive in situ gas‐cell TEM study to visualize the oxidation pathways of Ti 3 C 2 T x under controlled O 2 and H 2 O vapor atmospheres. We identify two distinct, environment‐dependent oxidation mechanisms. In an O 2 environment, strong chemisorption drives a rapid, thermodynamically driven phase transformation characterized by severe lattice strain and the formation of a heterogeneous mixture of rutile and anatase TiO 2 . Conversely, water vapor induces a hydrolysis‐dominated process that initiates at a lower temperature (∼220°C) due to facile surface reactions, yet proceeds with notably sluggish, self‐limiting kinetics. This kinetically moderated pathway preferentially stabilizes a single‐phase anatase structure with a relaxed lattice, attributed to hydroxyl‐mediated passivation. Corroborated by DFT calculations and EELS, we establish an adsorption hierarchy (O 2 > H 2 O) that dictates the reaction barriers and phase evolution. These findings provide a fundamental understanding of MXene degradation, suggesting that excluding moisture is paramount for low‐temperature stability, while preventing oxygen exposure is critical during high‐temperature processing to preserve structural integrity.
SN  - 1616-301X
SN  - 1616-3028
ER  -