Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)-Reference-Cited by-同舟云学术

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Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)

Published:2019-05-31 Issue:25 Volume:123 Page:5395-5406
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Smeets Egidius W. F.¹,Voss Johannes²,Kroes Geert-Jan¹^ORCID

Affiliation:

1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands

2. SLAC National Accelerator Laboratory, SUNCAT Center Interface Science & Catalysis, 2575 Sand Hill Rd, Menlo Park, California 94025, United States

Funder

U.S. Department of Energy

FP7 Ideas: European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b02914

Reference84 articles.

1. Degree of rate control approach to computational catalyst screening

2. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

3. Synthesizing our future

4. Primary steps in catalytic synthesis of ammonia

5. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics, Student Edition; Wiley-VCH Verlag GMBH & Co.: Weinheim, 2003; p 452.

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