High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysis
- High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysis
- 원성옥; 이승용; 한상수; 김동훈; 여병철; 김민철; 김성철; 남효빈; 남현지; 이홍우; 이관영
- Density functional theory; High-throughput screening; Bimetallic catalyst; H2O2 direct synthesis
- Issue Date
- NPJ Computational Materials
- VOL 7-137-10
- 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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