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Correlation of Methane Activation and Oxide Catalyst Reducibility and Its Implications for Oxidative Coupling
Abstract
We investigate methane activation over a range of metal-oxide surfaces. Density functional theory calculations are used to correlate the C–H bond activation energy to the surface reducibility (oxygen vacancy formation energy, work function). The correlation includes several reducible and nonreducible metal-oxides, doped CeO 2, doped TiO 2, ZnO, and doped MgO, and also holds for various oxidation states of TbO x, different surface facets of TiO 2, and variation of Hubbard U parameter for CeO 2 . We find a linear correlation between the C–H activation reaction energy, ·CH 3 adsorption energy, and the oxygen vacancy formation energy of pure/doped metal-oxides, making surface reducibility a descriptor for predicting catalyst activity and selectivity against further oxidation of the ·CH 3 radical.
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Cited by
Machine Learning for Catalysis Informatics: Recent Applications and Prospects
Toyao, T., Maeno, Z., Takakusagi, S., Kamachi, T., Takigawa, I., & Shimizu, K.-I. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b04186 · Cited by 617
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
C–H bond activation in light alkanes: a theoretical perspective
Wang, Y., Hu, P., Yang, J., Zhu, Y.-A., & Chen, D. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01262a · Cited by 375
Khan, M. H., Fard, Z. H., Kohler, A. J., Roling, L. T., & Shanks, B. H. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c04264 · Cited by 9
Metadata
- Authors
- Kumar, G., Lau, S. L. J., Krcha, M. D., & Janik, M. J.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-02-16
- Volume
- 6
- Issue
- 3
- Pages
- 1812-1821
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2255241769
- Cited by
- 180
- References
- 0
- FWCI
- 6.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kumar, G., Lau, S. L. J., Krcha, M. D., & Janik, M. J. (2016). Correlation of Methane Activation and Oxide Catalyst Reducibility and Its Implications for Oxidative Coupling. ACS Catalysis. https://doi.org/10.1021/acscatal.5b02657
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