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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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