Oxidation-Driven Carbon Expulsion and Interfacial Carbon Accumulation in an Iron Carbide Thin Film as Relevant in Passivated Catalysts and Carbon Steels
during oxidation, as the total C 1s intensity is conserved while the speciation changes entirely. Oxygen arriving at the surface displaces surface carbide carbon into the subsurface iron layers; continued oxidation ultimately expels it to the buried Fe/Cu interface, where graphitic C-C bonding develops. DFT shows that coadsorbed oxygen lowers the surface-to-subsurface carbon migration barrier from 1.65 to 0.9 eV, a roughly 7-order-of-magnitude rate enhancement at 550 K. These results connect oxide formation, carbon expulsion, and interfacial carbon accumulation in a single mechanistic framework for iron carbide oxidation.
Authors
- Yanhua Yue
- Xiaodong Wen (ORCID: https://orcid.org/0000-0001-5626-8581)
- Richárd Gubó (ORCID: https://orcid.org/0000-0001-6612-7264)
- C.J. Weststrate
- Yong Yang (ORCID: https://orcid.org/0000-0002-9220-6166)
- Pengju Ren (ORCID: https://orcid.org/0000-0003-3752-1638)
- Gábor Vári (ORCID: https://orcid.org/0000-0001-6839-4972)
- X H Yu
- Prof. Dr. J. W. Niemantsverdriet
- Xueqian Pang
- He Wang
- Qi Ding
- Jian Xu
- Yong-Wang Li
- Xiao Han
Institutions
- University of Science and Technology of China (CN)
- National Energy Research Center (JO)
- Syngaschem (Netherlands) (NL)
- MTA-SZTE Research Group on Artificial Intelligence (HU)
- Collaborative Innovation Center of Chemistry for Energy Materials (CN)
- Institute of Coal Chemistry (CN)
- State Key Laboratory of Coal Conversion
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2026-07-26
- DOI
- https://doi.org/10.1021/acs.jpclett.6c01770
- Primary Topic
- High-Temperature Coating Behaviors
- Type
- article
- Field-Weighted Citation Impact
- 0.00