High-throughput calculations of catalytic properties of bimetallic alloy surfaces-Reference-Cited by-同舟云学术

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

Published:2019-05-28 Issue:1 Volume:6 Page:
ISSN:2052-4463
Container-title:Scientific Data
language:en
Short-container-title:Sci Data

Author:

Mamun Osman,Winther Kirsten T.^ORCID,Boes Jacob R.,Bligaard Thomas

Funder

U.S. Department of Energy

U.S. Department of Energy, Chemical Sciences, Geosciences, and Biosciences (CSGB) Division of the Office of Basic Energy Sciences

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Statistics, Probability and Uncertainty,Computer Science Applications,Education,Information Systems,Statistics and Probability

Link

http://www.nature.com/articles/s41597-019-0080-z.pdf

Reference36 articles.

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2. Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Physical Review 140, A1133 (1965).

3. Jones, R. O. Density functional theory: Its origins, rise to prominence, and future. Reviews of Modern Physics 87, 897 (2015).

4. Nørskov, J. K., Abild-Pedersen, F., Studt, F. & Bligaard, T. Density functional theory in surface chemistry and catalysis. Proceedings of the National Academy of Sciences 108, 937–943 (2011).

5. Nørskov, J. K., Bligaard, T., Rossmeisl, J. & Christensen, C. H. Towards the computational design of solid catalysts. Nature Chemistry 1, 37 (2009).

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