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General trends in the barriers of catalytic reactions on transition metal surfaces
Abstract
A catalyst preparation by design is one of the ultimate goals in chemistry. The first step towards this goal is to understand the origin of reaction barriers. In this study, we have investigated several catalytic reactions on some transition metal surfaces, using density functional theory. All the reaction barriers have been determined. By detailed analyses we obtain some insight into the reaction barrier. Each barrier is related to (i) the potential energy surface of reactants on the surface, (ii) the total chemisorption energy of reactants, and (iii) the metal d orbital occupancy and the reactant valency.
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Citations
Cited by
van Santen, R. A., Neurock, M., & Shetty, S. G. (2010) · Chemical Reviews · doi:10.1021/cr9001808 · Cited by 600
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Back, S., Kim, H., & Jung, Y. (2015) · ACS Catalysis · doi:10.1021/cs501600x · Cited by 201
Metadata
- Authors
- Liu, Z.-P., & Hu, P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-09-15
- Volume
- 115
- Issue
- 11
- Pages
- 4977-4980
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994905604
- Cited by
- 173
- References
- 0
- FWCI
- 4.31
- Type
- journal article
- Language
- en
- Open access
- closed
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- Liu, Z.-P., & Hu, P. (2001). General trends in the barriers of catalytic reactions on transition metal surfaces. The Journal of Chemical Physics. https://doi.org/10.1063/1.1403006
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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