Assessing the reliability of calculated catalytic ammonia synthesis rates-Reference-Cited by-同舟云学术

Assessing the reliability of calculated catalytic ammonia synthesis rates

Published:2014-07-11 Issue:6193 Volume:345 Page:197-200
ISSN:0036-8075
Container-title:Science
language:en
Short-container-title:Science

Author:

Medford Andrew J.¹²,Wellendorff Jess¹²,Vojvodic Aleksandra¹,Studt Felix¹,Abild-Pedersen Frank¹,Jacobsen Karsten W.³,Bligaard Thomas¹,Nørskov Jens K.¹²

Affiliation:

1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA.

2. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA.

3. Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark.

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

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

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