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 computationally cheapest addition one can use to capture correct reaction energies, but the specific Hubbard U oftentimes must be empirically determined only when suitable experimental data exist. We evaluated the effect of adding 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.
CITATION STYLE
Xu, Z., Rossmeisl, J., & Kitchin, J. R. (2015). A linear response DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides. Journal of Physical Chemistry C, 119(9), 4827–4833. https://doi.org/10.1021/jp511426q
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