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On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
Abstract
Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to investigate the water gas shift reaction (WGSR) mechanism on Cu(111). The thermochemistry and activation energy barriers for all the elementary steps of the commonly accepted redox mechanism, involving complete water activation to atomic oxygen, are presented. Through our calculations, we identify carboxyl, a new reactive intermediate, which plays a central role in WGSR on Cu(111). The thermochemistry and activation energy barriers of the elementary steps of a new reaction path, involving carboxyl, are studied. A detailed DFT-based microkinetic model of experimental reaction rates, accounting for both the previous and the new WGSR mechanism show that, under relevant experimental conditions, (1) the carboxyl-mediated route is the dominant path, and (2) the initial hydrogen abstraction from water is the rate-limiting step. Formate is a stable "spectator" species, formed predominantly through CO2 hydrogenation. In addition, the microkinetic model allows for predictions of (i) surface coverage of intermediates, (ii) WGSR apparent activation energy, and (iii) reaction orders with respect to CO, H2O, CO2, and H2.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces
Nilekar, A. U., & Mavrikakis, M. (2008) · Surface Science · doi:10.1016/j.susc.2008.05.036 · Cited by 226
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Wang, R., Guo, L., Jin, H., Lu, L., Yi, L., Zhang, D., & Chen, J. (2018) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2017.12.075 · Cited by 53
Zhang, G., Liu, J., Pan, X., Abed, A. M., Le, B. N., Ali, H. E., & Ge, Y. (2023) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2022.10.224 · Cited by 43
Metadata
- Authors
- Gokhale, A. A., Dumesic, J. A., & Mavrikakis, M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-01-09
- Volume
- 130
- Issue
- 4
- Pages
- 1402-1414
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2086787231
- Cited by
- 984
- References
- 1
- FWCI
- 21.22
- Type
- journal article
- Language
- en
- Open access
- closed
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