A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

Zhongnan Xu, Jan Rossmeisl, John R. Kitchin
  • The Journal of Physical Chemistry C, March 2015, American Chemical Society (ACS)
  • DOI: 10.1021/jp511426q

Oxygen evolution activity trends on metal oxides

What is it about?

Metal oxides are often used for electrochemical water splitting. Recent efforts to model the reactivity of these oxides with density functional theory have identified important descriptors for the trends in oxide reactivity for water splitting. Density functional theory has some known limitations in modeling the electronic structure of metal oxides though. In this work we show that these limitations do not fundamentally change the trends that have been observed, and that the important features of the trends are still preserved.

Why is it important?

This work shows that in some cases, it is still possible to use standard density functional theory to obtain relevant trends in reactivity. We show that using more sophisticated electronic structure methods such as linear response DFT+U can provide more accurate results, but the overall trends are basically the same.

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The following have contributed to this page: Professor John R Kitchin