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

Authors
Yeo, Byung ChulNam, HyunjiNam, HyobinKim, Min-CheolLee, Hong WooKim, Sung-ChulWon, Sung OkKim, DonghunLee, Kwan-YoungLee, Seung YongHan, Sang Soo
Issue Date
20-8월-2021
Publisher
NATURE PORTFOLIO
Citation
NPJ COMPUTATIONAL MATERIALS, v.7, no.1
Indexed
SCIE
SCOPUS
Journal Title
NPJ COMPUTATIONAL MATERIALS
Volume
7
Number
1
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/136829
DOI
10.1038/s41524-021-00605-6
ISSN
2057-3960
Abstract
To accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce a high-throughput screening protocol for the discovery of bimetallic catalysts that replace palladium (Pd), where the similarities in the electronic density of states patterns were employed as a screening descriptor. Using first-principles calculations, we screened 4350 bimetallic alloy structures and proposed eight candidates expected to have catalytic performance comparable to that of Pd. Our experiments demonstrate that four bimetallic catalysts indeed exhibit catalytic properties comparable to those of Pd. Moreover, we discover a bimetallic (Ni-Pt) catalyst that has not yet been reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperforms the prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-fold enhancement in cost-normalized productivity. This protocol provides an opportunity for the catalyst discovery for the replacement or reduction in the use of the platinum-group metals.
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공과대학 (화공생명공학과)
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