Catalyst Design of Delafossite Oxides for Water Electrolysis Anode Using Theoretical Calculations

Tuesday, 26 May 2015: 14:00
Conference Room 4B (Hilton Chicago)
K. Toyoda, R. Hinogami, N. Miyata, and M. Aizawa (Advanced Research Division, Panasonic Corporation)
Understanding the oxygen evolution reaction (OER) is crucial for improving the performance of water electrolysis. Delafossite oxides (ABO2) were investigated for their potential as OER catalysts using density functional theory (DFT) calculations. The relationships between the calculated eg or t2g occupancy of the B site and the experimentally-determined OER activity were examined. Our examination suggests that t2g electrons of the B site can be significant for the OER process. The calculated t2g occupancy is approximately linearly related to OER activity. Thus, we propose that t2g occupancy can be employed as a simple descriptor of the OER activity of delafossite oxide catalysts.