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The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics
Open accessAbstract
The turnover frequency of the catalytic oxidation of CO at RuO2(110) was calculated as a function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation, adsorption, surface diffusion, surface chemical reactions, and desorption were obtained by all-electron density-functional theory. The resulting CO2 formation rate [in the full (T,p(CO),p(O2)) space], the movies displaying the atomic motion and reactions over times scales from picoseconds to seconds, and the statistical analyses provide insight into the concerted actions ruling heterogeneous catalysis and open thermodynamic systems in general.
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Cited by
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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
Density functional theory in surface chemistry and catalysis
Nørskov, J. K., Abild-Pedersen, F., Studt, F., & Bligaard, T. (2011) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1006652108 · Cited by 2,611
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Metadata
- Authors
- Reuter, K., Frenkel, D., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2004-09-10
- Volume
- 93
- Issue
- 11
- Pages
- 116105-116105
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2150213232
- Cited by
- 321
- References
- 0
- FWCI
- 12.08
- Type
- journal article
- Language
- en
- Open access
- green
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- Reuter, K., Frenkel, D., & Scheffler, M. (2004). The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics. Physical Review Letters. https://doi.org/10.1103/physrevlett.93.116105
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