Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L-Reference-Cited by-同舟云学术

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

Published:2012-10-01 Issue:20 Volume:3 Page:2975-2979
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Luo Sijie¹,Zhao Yan²,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States

2. Printing and Content Delivery Lab., HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304, United States

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jz301182a

Reference39 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study

3. CO∕Pt(111): GGA density functional study of site preference for adsorption

4. CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional

5. The CO/Pt(111) Puzzle

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