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Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO3, LaFeO3, and LaCrO3
Open accessAbstract
The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of the ORR mechanisms on LaBO 3 (B = Mn, Fe, Cr) surfaces by first-principles calculations based on density functional theory (DFT). Results obtained from varied DFT methods such as generalized gradient approximation (GGA), GGA+ U and the hybrid Hartree–Fock density functional method are reported for comparative purposes. We find that the results calculated from hybrid-functional method suggest that the order of ORR activity is LaMnO 3 > LaCrO 3 > LaFeO 3, which is in better agreement with recent experimental results (Suntivich et al., Nature Chemistry 2011, 3, 546) than those using the GGA or GGA+ U method.
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Cites
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Man, I. C., Su, H., Calle‐Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Nørskov, J. K., & Rossmeisl, J. (2011) · ChemCatChem · doi:10.1002/cctc.201000397 · Cited by 4,769
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
Zhang, Z., Liu, J., Gu, J., Su, L., & Cheng, L. (2014) · Energy Environ. Sci. · doi:10.1039/c3ee43886d · Cited by 478
Jain, D., Chaube, S., Khullar, P., Goverapet Srinivasan, S., & Rai, B. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp03240a · Cited by 105
Metadata
- Authors
- Wang, Y., & Cheng, H.-P.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-01-25
- Volume
- 117
- Issue
- 5
- Pages
- 2106-2112
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W1982110979
- Cited by
- 167
- References
- 2
- FWCI
- 5.41
- Type
- journal article
- Language
- en
- Open access
- green
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