Functional Independent Scaling Relation for ORR/OER Catalysts
Abstract
A widely used adsorption energy scaling relation between OH* and OOH* intermediates in the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously been determined using density functional theory and shown to dictate a minimum thermodynamic overpotential for both reactions. Here, we show that the oxygen–oxygen bond in the OOH* intermediate is, however, not well described with the previously used class of exchange-correlation functionals. By quantifying and correcting the systematic error, an improved description of gaseous peroxide species versus experimental data and a reduction in calculational uncertainty is obtained. For adsorbates, we find that the systematic error largely cancels the vdW interaction missing in the original determination of the scaling relation. An improved scaling relation, which is fully independent of the applied exchange–correlation functional, is obtained and found to differ by 0.1 eV from the original. Lastly, this largely confirms that, although obtained with a method suffering from systematic errors, the previously obtained scaling relation is applicable for predictions of catalytic activity.
- Authors:
-
- Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Energy Conversion and Storage
- SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Stanford Univ., CA (United States). Dept. of Chemical Engineering
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1360208
- Grant/Contract Number:
- AC02-76SF00515; 9455
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 43; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Christensen, Rune, Hansen, Heine A., Dickens, Colin F., Nørskov, Jens K., and Vegge, Tejs. Functional Independent Scaling Relation for ORR/OER Catalysts. United States: N. p., 2016.
Web. doi:10.1021/acs.jpcc.6b09141.
Christensen, Rune, Hansen, Heine A., Dickens, Colin F., Nørskov, Jens K., & Vegge, Tejs. Functional Independent Scaling Relation for ORR/OER Catalysts. United States. https://doi.org/10.1021/acs.jpcc.6b09141
Christensen, Rune, Hansen, Heine A., Dickens, Colin F., Nørskov, Jens K., and Vegge, Tejs. Tue .
"Functional Independent Scaling Relation for ORR/OER Catalysts". United States. https://doi.org/10.1021/acs.jpcc.6b09141. https://www.osti.gov/servlets/purl/1360208.
@article{osti_1360208,
title = {Functional Independent Scaling Relation for ORR/OER Catalysts},
author = {Christensen, Rune and Hansen, Heine A. and Dickens, Colin F. and Nørskov, Jens K. and Vegge, Tejs},
abstractNote = {A widely used adsorption energy scaling relation between OH* and OOH* intermediates in the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously been determined using density functional theory and shown to dictate a minimum thermodynamic overpotential for both reactions. Here, we show that the oxygen–oxygen bond in the OOH* intermediate is, however, not well described with the previously used class of exchange-correlation functionals. By quantifying and correcting the systematic error, an improved description of gaseous peroxide species versus experimental data and a reduction in calculational uncertainty is obtained. For adsorbates, we find that the systematic error largely cancels the vdW interaction missing in the original determination of the scaling relation. An improved scaling relation, which is fully independent of the applied exchange–correlation functional, is obtained and found to differ by 0.1 eV from the original. Lastly, this largely confirms that, although obtained with a method suffering from systematic errors, the previously obtained scaling relation is applicable for predictions of catalytic activity.},
doi = {10.1021/acs.jpcc.6b09141},
journal = {Journal of Physical Chemistry. C},
number = 43,
volume = 120,
place = {United States},
year = {Tue Oct 11 00:00:00 EDT 2016},
month = {Tue Oct 11 00:00:00 EDT 2016}
}
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