The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
Open accessAbstract
Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia. This perspective aims at encouraging the judicious use of first-principles kinetic models in industrial settings based on a critical discussion of present-day best practices, identifying existing gaps, and defining where further progress is needed.
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Cites
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
The nature of the active site in heterogeneous metal catalysis
Nørskov, J. K., Bligaard, T., Hvolbæk, B., Abild-Pedersen, F., Chorkendorff, I., & Christensen, C. H. (2008) · Chemical Society Reviews · doi:10.1039/b800260f · Cited by 885
Cited by
Kalz, K. F., Kraehnert, R., Dvoyashkin, M., Dittmeyer, R., Gläser, R., Krewer, U., Reuter, K., & Grunwaldt, J. (2017) · ChemCatChem · doi:10.1002/cctc.201600996 · Cited by 458
Self-citationTheoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
Greeley, J. (2016) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-080615-034413 · Cited by 409
First-principles-based multiscale modelling of heterogeneous catalysis
Bruix, A., Margraf, J. T., Andersen, M., & Reuter, K. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0298-3 · Cited by 339
Self-citationChemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Klippenstein, S. J., Pande, V. S., & Truhlar, D. G. (2014) · Journal of the American Chemical Society · doi:10.1021/ja408723a · Cited by 263
Matera, S., Maestri, M., Cuoci, A., & Reuter, K. (2014) · ACS Catalysis · doi:10.1021/cs501154e · Cited by 92
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Metadata
- Authors
- Sabbe, M. K., Reyniers, M.-F., & Reuter, K.
- Venue
- Catalysis Science & Technology
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 2
- Issue
- 10
- Pages
- 2010
- ISSN
- 2044-4753 (ISSN-L)
- 2044-4761
- OpenAlex
- W2068675877
- Cited by
- 170
- References
- 4
- FWCI
- 5.65
- Type
- journal article
- Language
- en
- Open access
- bronze
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