The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction
Abstract
We report here density functional theory (DFT) studies (PBE) of the reaction intermediates and barriers involved in the oxygen reduction reaction (ORR) on a platinum fuel cell catalyst. Solvent effects were taken into account by applying continuum Poisson−Boltzmann theory to the bound adsorbates and to the transition states of the various reactions on the platinum (111) surface. Our calculations show that the solvent effects change significantly the reaction barriers compared with those in the gas-phase environment (without solvation). The O 2 dissociation barrier decreases from 0.58 to 0.27 eV, whereas the H + O → OH formation barrier increases from 0.73 to 1.09 eV. In the water-solvated phase, OH formation becomes the rate-determining step for both ORR mechanisms, O 2 dissociation and OOH association, proposed earlier for the gas-phase environment. Both mechanisms become significantly less favorable for the platinum catalytic surface in water solvent, suggesting that alternative mechanisms must be considered to describe properly the ORR on the platinum surface.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
Polymer Electrolyte Fuel Cell Model
Springer, T. E., Zawodzinski, T. A., & Gottesfeld, S. (1991) · Journal of The Electrochemical Society · doi:10.1149/1.2085971 · Cited by 3,528
Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces
Nilekar, A. U., & Mavrikakis, M. (2008) · Surface Science · doi:10.1016/j.susc.2008.05.036 · Cited by 226
Oxygen Reduction Reaction on Platinum/Tantalum Oxide Electrocatalysts for PEM Fuel Cells
Baturina, O. A., Garsany, Y., Zega, T. J., Stroud, R. M., Schull, T., & Swider-Lyons, K. E. (2008) · Journal of The Electrochemical Society · doi:10.1149/1.2988730 · Cited by 60
Cited by
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
Kulkarni, A., Siahrostami, S., Patel, A., & Nørskov, J. K. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00488 · Cited by 2,742
Sui, S., Wang, X., Zhou, X., Su, Y., Riffat, S., & Liu, C.-J. (2017) · Journal of Materials Chemistry A · doi:10.1039/c6ta08580f · Cited by 916
Zhang, L., Niu, J., Li, M., & Xia, Z. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp410501u · Cited by 432
Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)
Keith, J. A., Jerkiewicz, G., & Jacob, T. (2010) · ChemPhysChem · doi:10.1002/cphc.201000286 · Cited by 233
Du, L., Xing, L., Zhang, G., Dubois, M., & Sun, S. (2020) · Small Methods · doi:10.1002/smtd.202000016 · Cited by 91
Metadata
- Authors
- Sha, Y., Yu, T. H., Liu, Y., Merinov, B. V., & Goddard, W. A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-02-15
- Volume
- 1
- Issue
- 5
- Pages
- 856-861
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2141920932
- Cited by
- 221
- References
- 5
- FWCI
- 5.93
- Type
- journal article
- Language
- en
- Open access
- closed
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