Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force fieldElectronic supplementary information (ESI) available: Vibration properties of rutile IrO2 predicted by MS-Q and DFT (PDF). See DOI: 10.1039/c5ta04678e

• Main Authors: Sen, F. G, Kinaci, A, Narayanan, B, Gray, S. K, Davis, M. J, Sankaranarayanan, S. K. R. S, Chan, M. K. Y
• Format: Journal Article
• Language: English
• Published: 15.09.2015

IrO 2 is one of the most efficient electrocatalysts for the oxygen evolution reaction (OER), and also has other applications such as in pH sensors. Atomistic modeling of IrO 2 is critical for understanding the structure, chemistry, and nanoscale dynamics of IrO 2 in these applications. Such modeling...