Assessing the reliability of calculated catalytic ammonia synthesis rates

Andrew James Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten Wedel Jacobsen, Thomas Bligaard, Jens K. Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of transition-metal catalysts. The correlation between errors in density functional theory calculations is shown to play an important role in reducing the predicted error on calculated rates. Uncertainties depend strongly on reaction conditions and catalyst material, and the relative rates between different catalysts are considerably better described than the absolute rates. We introduce an approach for incorporating uncertainty when searching for improved catalysts by evaluating the probability that a given catalyst is better than a known standard.
Original languageEnglish
JournalScience
Volume345
Issue number6193
Pages (from-to)197-200
Number of pages4
ISSN0036-8075
DOIs
Publication statusPublished - 2014

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