Conference Tools for 2022 TMS Annual Meeting & Exhibition

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About this Abstract
Meeting	2022 TMS Annual Meeting & Exhibition
Symposium	Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
Presentation Title	Computational Design of Alloy Nanocatalysts
Author(s)	Tim Mueller
On-Site Speaker (Planned)	Tim Mueller
Abstract Scope	Alloy nanoparticles are promising catalysts due to their high surface-to-volume ratios and structural flexibility. Catalytic properties can be optimized by modifying the size, shape, and atomic order of the nanoalloys. However the variety of possible structures also poses a significant challenge for the rational design of catalysts. I will demonstrate how this challenge can be addressed by using density functional theory (DFT) calculations and cluster expansions to understand the properties of nanoalloy catalysts and guide synthesis efforts. With a focus on Pt-Ni catalysts for the oxygen reduction reaction, I will show how DFT calculations, combined with experimental analysis, provide an explanation for how nanoparticle stability can be improved by alloying with Cu. I will also present novel computationally-generated size-composition catalytic activity maps of Pt-Ni nanoparticles. These maps reveal the nanoparticle sizes and compositions that are predicted to maximize catalytic activity, an important step towards the rational design of alloy nanocatalysts.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Nanotechnology, Energy Conversion and Storage

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