期刊
CHEMCATCHEM
卷 3, 期 7, 页码 1159-1165出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201000397
关键词
density functional calculations; electrochemistry; electron transfer; heterogeneous catalysis; oxygen
资金
- European Commission (Marie Curie Research Training Network) [MRTN-CT-2006-032474]
- Danish Council for Strategic Research [2104-06-011]
- Catalysis for Sustainable Energy (CASE) initiative
- Danish Strategic Research Council
- Danish Council for Technology and Innovation
- DOE Office of Science [DE-SC0004031]
- National Science Foundation [DMR 0843934]
- Stanford University
- Spanish MICINN
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0843934] Funding Source: National Science Foundation
Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory in combination with the computational standard hydrogen electrode (SHE) model. We showed that by the discovery of a universal scaling relation between the adsorption energies of HOO* vs HO*, it is possible to analyze the reaction free energy diagrams of all the oxides in a general way. This gave rise to an activity volcano that was the same for a wide variety of oxide catalyst materials and a universal descriptor for the oxygen evolution activity, which suggests a fundamental limitation on the maximum oxygen evolution activity of planar oxide catalysts.
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