A successful commercialization of fuel cell and water electrolyzer is currently limited by a lack of cost-effective and highly active electrocatalysts for a cathode reaction (oxygen reduction reaction, ORR) in fuel cells and anode reaction (oxygen evolution reaction, OER) in water electrolyzer, respectively. As a promising catalyst candidate for electrochemical reactions, partially oxidized ultrathin metal film supported on transition metal substrates have been investigated recently. Previous theoretical results by Greeley et al.¹ showed that partially oxidized metals can be stabilized by the presence of metal substrates, altering the stability of metal (hydroxyl-)oxide compared to the bulk counterparts. They also applied metal-supported thin films toward alkaline hydrogen evolution reaction, and calculations demonstrated its high potential to lower the reaction kinetic barriers.

In this talk, I will discuss the stability of various thin film metal (hydroxy-) oxides on various metal substrates. Cost-effective metal (hydroxy-) oxides on four face centered cubic (fcc) metal supports were considered. The density functional theory results show that most of metal (hydroxy-) oxide thin films are stabilized on metal supports (up to 1.5 eV per formula unit), implying a possibility of metal-supported thin films to survive in ORR/OER conditions. I will also discuss the applicability of these materials as ORR/OER catalysts.

¹Z. Zeng, K. Chang, J. Kubal, N. Markovic and J. Greeley, Nature Energy 2, Article number: 17070 (2017)