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

Title
High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysis
Authors
원성옥이승용한상수김동훈여병철김민철김성철남효빈남현지이홍우이관영
Keywords
Density functional theory; High-throughput screening; Bimetallic catalyst; H2O2 direct synthesis
Issue Date
2021-08
Publisher
NPJ Computational Materials
Citation
VOL 7-137-10
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.
URI
http://pubs.kist.re.kr/handle/201004/73667
ISSN
2057-3960
Appears in Collections:
KIST Publication > Article
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