(216a) Generalizing the Design Principles of Pt-Based Alloy Catalysts with Improved ORR Performance and Durability
In the present talk, we will start by determining the atomic-scale structure of oxygenated species at water/electrode interfaces under electrochemical ORR conditions, by combining a careful calibration of Density Functional Theory (DFT)-determined energetics, the liquid water/Pt interfaces generated from ab-initio molecular dynamics (AIMD) simulations and a detailed simulation of X-ray Photoelectron Spectroscopy (XPS) signatures. In the second part, we will investigate the structure and the stability of Pt overlayers with various thickness. We will further analyze their activity based on a scheme established through above calibration. Then, general design principles will be proposed for searching for ORR catalysts with improved stability and activity. We will close by comparing the predicted stability and activity of various catalysts with those available in the literature and from our collaborators.
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