(665c) Metal-Metal, Metal-Oxide and Oxide-Oxide Interfaces in Electrochemical Energy Conversion

To achieve Net-Zero Emissions by 2050, hydrogen and hydrogen fuel cells will play a significant role in powering vehicles. In this presentation, I will demonstrate, through first-principles-based modeling, how to achieve a fundamental understanding of the solid-solid interface toward hydrogen and oxygen evolution in electrocatalysis and oxygen reduction reaction in fuel cells; and how the design principles established to pave the way toward developing both model electrocatalysts and industrial electrocatalysts with significantly improved performance. Specifically, I will introduce the following three topics.

[1] metal-metal interfaces: strain evolution and strain tuning of epitaxial and free-standing platinum group metal for improving the oxygen reduction reaction in fuel cells.(1)

[2] metal-oxide interfaces: stability and activity of monolayer oxide/Pt interface toward improving the hydrogen evolution reaction in alkaline conditions.(2)

[3] oxide-oxide interfaces: active phase, reaction center, and catalytic mechanism of Ni- and Co-based layered double hydroxides for the oxygen evolution reaction.(3, 4)

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2. Z. Zeng, K.-C. Chang, J. Kubal, N. M. Markovic, J. Greeley, Stabilization of ultrathin (hydroxy)oxide films on transition metal substrates for electrochemical energy conversion. Nature Energy 2, 17070 (2017).
3. F. Dionigi, Z. Zeng, J. Zhu, W.-X. Li, J. Greeley, B. R. Cuenya, P. Strasser, et al, In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution. Nature Communications 11, 2522 (2020).
4. F. Dionigi, J. Zhu, Z. Zeng, W.-X. Li, J. Greeley, P. Strasser, et al Intrinsic Electrocatalytic Activity for Oxygen Evolution of Crystalline 3d-Transition Metal Layered Double Hydroxides. Angew. Chem., Int. Ed. 60, 14446-14457 (2021).