Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
Author:
Affiliation:
1. Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
2. Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Funder
Division of Chemical, Bioengineering, Environmental, and Transport Systems
Scott Institute for Energy Innovation, Carnegie Mellon University
Publisher
American Chemical Society (ACS)
Subject
Catalysis,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acscatal.8b01432
Reference55 articles.
1. Bockris, J. O. J. O.; Khan, S. U. M. Surface Electrochemistry: A Molecular Level Approach; Plenum: New York, 1993; pp 211–405.
2. Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
3. Surface Restructuring of Nickel Sulfide Generates Optimally Coordinated Active Sites for Oxygen Reduction Catalysis
4. Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water
5. Electrochemical chlorine evolution at rutile oxide (110) surfaces
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