Cited by 377Ammonia Synthesis and Nitrogen ReductionMachine Learning in Materials ScienceAdvanced Chemical Physics Studies

Assessing the reliability of calculated catalytic ammonia synthesis rates

Medford, Andrew J., Wellendorff, Jess, Vojvodic, Aleksandra, Studt, Felix, Abild-Pedersen, Frank, Jacobsen, Karsten W., Bligaard, Thomas, Nørskov, Jens K.·2014·Science

Abstract

Assessing calculated DFT properties: Density functional theory (DFT) is now widely used to calculate molecular and material properties. DFT's reliability is usually assessed by comparison with experimental values and higher-level theoretical methods. Medford et al. used the BEEFvdW, an exchange-correlation density functional tailored for surface chemistry, and looked at uncertainties with ensembles of functionals. For the specific case of ammonia synthesis catalyzed by transition-metal surfaces, relative rates between different catalysts had lower errors than the absolute rates. Science , this issue p. 197

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Crossref · 10.1126/science.1253486

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  • Typical uncertainty for the DFT methods used in this work is ∼0.15 eV for surface species formation energies.

    “Typical uncertainty for the DFT methods used in this work (estimated with the ensembles in Bayesian error estimation functional with van der Waals correlation (BEEF-vdW)) are ∼0.15 eV for surface species formation energies16, and ∼0.2–0.3 eV for transition-state formation energies (relative to gas-phase species) as indicated in Fig. 2.”

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Authors
Medford, A. J., Wellendorff, J., Vojvodic, A., Studt, F., Abild-Pedersen, F., Jacobsen, K. W., Bligaard, T., & Nørskov, J. K.
Affiliations
  • SLAC National Accelerator Laboratory (US)
  • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA.
  • Technical University of Denmark (DK)
Corresponding author
Nørskov, Jens K.
Venue
Science
Published
2014-07-11
Volume
345
Issue
6193
Pages
197-200
ISSN
  • 0036-8075 (ISSN-L)
  • 1095-9203
OpenAlex
W2048074758
Cited by
377
References
27
Citations by year
2026: 14 · 2025: 25 · 2024: 27 · 2023: 20 · 2022: 46 · 2021: 37 · 2020: 38 · 2019: 35 · 2018: 33 · 2017: 34 · 2016: 28 · 2015: 38 · 2014: 2
FWCI
12.25
Type
journal article
Language
en
Open access
closed
Locations
  • Science (publishedVersion)
  • PubMed (publishedVersion)
  • Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (submittedVersion)
Funders
University of Leicester
Topics
  • Physical Sciences › Chemical Engineering › Catalysis › Ammonia Synthesis and Nitrogen Reduction
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
ammonia synthesis, uncertainty estimation, density functional theory, transition metal catalysts, catalyst screening

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