Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 9, Pages 4827-4833Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp511426q
Keywords
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Funding
- IMI Program of the National Science Foundation [DMR 08-43934]
- DOE Office of Science Early Career Research program [DE-SC0004031]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0843934] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0004031] Funding Source: U.S. Department of Energy (DOE)
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There are known errors in oxidation energies of transition metal oxides caused by an improper treatment of their d-electrons. The Hubbard U is the cornputationally cheapest addition one can use to capture correct reaction energies, but the specific Hubbard U oftentimes m-uSt.be empirically determined only when suitable experimental data exist. We evaluated the effect of addling a calculated, linear response U on the predicted adsorption energies, scaling relationships, and activity trends with respect to the oxygen evolution reaction for a set of transition metal dioxides. We find that applying a U greater than zero always causes adsorption energies to be more endothermic. Furthermore, the addition of the Hubbard U greater than zero does not break scaling relationships established without the Hubbard U. The addition of the calculated linear response U value produces shifts of different systems along the activity volcano that results in improved activity trends when compared with experimental results.
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