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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
Abstract
The activation energy to reaction is a key quantity that controls catalytic activity. Having used ab inito calculations to determine an extensive and broad ranging set of activation energies and enthalpy changes for surface-catalyzed reactions, we show that linear relationships exist between dissociation activation energies and enthalpy changes. Known in the literature as empirical Brønsted-Evans-Polanyi (BEP) relationships, we identify and discuss the physical origin of their presence in heterogeneous catalysis. The key implication is that merely from knowledge of adsorption energies the barriers to catalytic elementary reaction steps can be estimated.
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Cited by
Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.016105 · Cited by 1,678
On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation
Lopez, N. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2004.01.001 · Cited by 1,205
Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
Zhao, Z.-J., Liu, S., Zha, S., Cheng, D., Studt, F., Henkelman, G., & Gong, J. (2019) · Nature Reviews Materials · doi:10.1038/s41578-019-0152-x · Cited by 657
van Santen, R. A., Neurock, M., & Shetty, S. G. (2010) · Chemical Reviews · doi:10.1021/cr9001808 · Cited by 600
Metadata
- Authors
- Michaelides, A., Liu, Z.-P., Zhang, C. J., Alavi, A., King, D. A., & Hu, P.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-03-05
- Volume
- 125
- Issue
- 13
- Pages
- 3704-3705
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2100892522
- Cited by
- 645
- References
- 0
- FWCI
- 7.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- Michaelides, A., Liu, Z.-P., Zhang, C. J., Alavi, A., King, D. A., & Hu, P. (2003). Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces. Journal of the American Chemical Society. https://doi.org/10.1021/ja027366r
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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