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High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

Chemistry

High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

B. C. Yeo, H. Nam, et al.

Discover the groundbreaking approach developed by Byung Chul Yeo and colleagues that combines computation with experimental validation, resulting in a high-throughput screening protocol for bimetallic catalysts. This innovative study identifies promising alternatives to palladium, showcasing the superior performance of Ni61Pt39, which outshines traditional catalysts.

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Playback language: English
Abstract
To accelerate materials discovery, a protocol bridging computation and experiments is crucial. This paper introduces a high-throughput screening protocol for discovering palladium (Pd) replacement bimetallic catalysts using electronic density of states patterns as a screening descriptor. First-principles calculations screened 4350 bimetallic alloy structures, proposing eight candidates. Experiments confirmed four exhibited catalytic properties comparable to Pd. Notably, Ni61Pt39 outperformed Pd, showing a 9.5-fold enhancement in cost-normalized productivity.
Publisher
npj Computational Materials
Published On
Aug 20, 2021
Authors
Byung Chul Yeo, Hyunji Nam, Hyobin Nam, Min-Cheol Kim, Hong Woo Lee, Sung-Chul Kim, Sung Ok Won, Donghun Kim, Kwan-Young Lee, Seung Yong Lee, Sang Soo Han
Tags
materials discovery
bimetallic catalysts
high-throughput screening
palladium replacement
electronic density of states
catalytic properties
cost-normalized productivity

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