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

Xu, Zhongnan

Wednesday, June 17, 2015: 4:20 PM

408-410 (Lawrence Convention Center)

Zhongnan Xu¹, Jan Rossmeisl² and John R. Kitchin¹, (1)Carnegie Mellon University, USA, (2)Technical University of Denmark, Denmark.

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.

Extended Abstracts:

zhongnan-kitchin-NACS-2015.pdf (86.2KB) - Extended Abstract

O-W-408-15 A Linear Response, DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides