The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction
Abstract
A density functional theory (DFT) -based, combinatorial search for improved oxygen reduction reaction (ORR) catalysts is presented. A descriptor-based approach to estimate the ORR activity of binary surface alloys, wherein alloying occurs only in the surface layer, is described, and rigorous, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR catalysts over extended periods of operation.
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Cites
VMD: visual molecular dynamics
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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
Self-citationGasteiger, H. A., Kocha, S. S., Sompalli, B., & Wagner, F. T. (2005) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2004.06.021 · Cited by 4,876
Improved Oxygen Reduction Activity on Pt 3 Ni(111) via Increased Surface Site Availability
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Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097
Self-citationStamenkovic, V. R., Mun, B. S., Mayrhofer, K. J. J., Ross, P. N., & Markovic, N. M. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0600476 · Cited by 974
Origin of Enhanced Activity in Palladium Alloy Electrocatalysts for Oxygen Reduction Reaction
Shao, M., Liu, P., Zhang, J., & Adzic, R. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp0689971 · Cited by 307
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Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
Jiao, Y., Zheng, Y., Jaroniec, M., & Qiao, S. Z. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00470a · Cited by 5,388
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
Greeley, J., Stephens, I. E. L., Bondarenko, A. S., Johansson, T. P., Hansen, H. A., Jaramillo, T. F., Rossmeisl, J., Chorkendorff, I., & Nørskov, J. K. (2009) · Nature Chemistry · doi:10.1038/nchem.367 · Cited by 3,203
Self-citationRecent advancements in Pt and Pt-free catalysts for oxygen reduction reaction
Nie, Y., Li, L., & Wei, Z. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00484a · Cited by 2,156
Transition‐Metal (Co, Ni, and Fe)‐Based Electrocatalysts for the Water Oxidation Reaction
Han, L., Dong, S., & Wang, E. (2016) · Advanced Materials · doi:10.1002/adma.201602270 · Cited by 1,769
Recent advances in catalysts for direct methanol fuel cells
Zhao, X., Yin, M., Ma, L., Liang, L., Liu, C., Liao, J., Lu, T., & Xing, W. (2011) · Energy & Environmental Science · doi:10.1039/c1ee01307f · Cited by 939
Metadata
- Authors
- Greeley, J., & Nørskov, J. K.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-03-03
- Volume
- 113
- Issue
- 12
- Pages
- 4932-4939
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2082290562
- Cited by
- 264
- References
- 7
- FWCI
- 9.82
- Type
- journal article
- Language
- en
- Open access
- closed
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