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First‐principles microkinetic models for crowded surfaces

Dilan Tunçer (UGent) , Konstantijn Rommens (UGent) , Thobani Gambu (UGent) and Mark Saeys (UGent)
(2025) CHEMCATCHEM. 17(11).
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Abstract
Catalytic reactions such as hydrogenations often occur on crowded surfaces. First-principles microkinetic models are typically based on low-coverage DFT calculations and therefore fail to capture the effect of the high coverage on the reaction energies and reaction kinetics, resulting in low turn-over frequencies and incorrect selectivities. We discuss several approaches to incorporate realistic surface coverages in first-principles microkinetic models.
Keywords
High-coverage models, Kinetic Monte Carlo, Lateral interactions, Microkinetic modelling, FISCHER-TROPSCH SYNTHESIS, ADSORBATE-ADSORBATE INTERACTIONS, CO OXIDATION, COVERAGE, COBALT, MECHANISMS, INSIGHT

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Citation

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MLA
Tunçer, Dilan, et al. “First‐principles Microkinetic Models for Crowded Surfaces.” CHEMCATCHEM, vol. 17, no. 11, 2025, doi:10.1002/cctc.202500311.
APA
Tunçer, D., Rommens, K., Gambu, T., & Saeys, M. (2025). First‐principles microkinetic models for crowded surfaces. CHEMCATCHEM, 17(11). https://doi.org/10.1002/cctc.202500311
Chicago author-date
Tunçer, Dilan, Konstantijn Rommens, Thobani Gambu, and Mark Saeys. 2025. “First‐principles Microkinetic Models for Crowded Surfaces.” CHEMCATCHEM 17 (11). https://doi.org/10.1002/cctc.202500311.
Chicago author-date (all authors)
Tunçer, Dilan, Konstantijn Rommens, Thobani Gambu, and Mark Saeys. 2025. “First‐principles Microkinetic Models for Crowded Surfaces.” CHEMCATCHEM 17 (11). doi:10.1002/cctc.202500311.
Vancouver
1.
Tunçer D, Rommens K, Gambu T, Saeys M. First‐principles microkinetic models for crowded surfaces. CHEMCATCHEM. 2025;17(11).
IEEE
[1]
D. Tunçer, K. Rommens, T. Gambu, and M. Saeys, “First‐principles microkinetic models for crowded surfaces,” CHEMCATCHEM, vol. 17, no. 11, 2025.
@article{01JRFA66RPBTZVXWWRGDSYKBB3,
  abstract     = {{Catalytic reactions such as hydrogenations often occur on crowded surfaces. First-principles microkinetic models are typically based on low-coverage DFT calculations and therefore fail to capture the effect of the high coverage on the reaction energies and reaction kinetics, resulting in low turn-over frequencies and incorrect selectivities. We discuss several approaches to incorporate realistic surface coverages in first-principles microkinetic models.}},
  articleno    = {{e202500311}},
  author       = {{Tunçer, Dilan and Rommens, Konstantijn and Gambu, Thobani and Saeys, Mark}},
  issn         = {{1867-3880}},
  journal      = {{CHEMCATCHEM}},
  keywords     = {{High-coverage models,Kinetic Monte Carlo,Lateral interactions,Microkinetic modelling,FISCHER-TROPSCH SYNTHESIS,ADSORBATE-ADSORBATE INTERACTIONS,CO OXIDATION,COVERAGE,COBALT,MECHANISMS,INSIGHT}},
  language     = {{eng}},
  number       = {{11}},
  pages        = {{7}},
  title        = {{First‐principles microkinetic models for crowded surfaces}},
  url          = {{http://doi.org/10.1002/cctc.202500311}},
  volume       = {{17}},
  year         = {{2025}},
}
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