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

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

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


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.

Original languageEnglish
Article number137
Journalnpj Computational Materials
Issue number1
Publication statusPublished - 2021 Dec

Bibliographical note

Funding Information:
This work was supported by Creative Materials Discovery Program through the National Research Foundation of Korea (NRF-2016M3D1A1021141). We acknowledge the financial supports of the Korea Institute of Science and Technology (Grant no. 2E30460).

Publisher Copyright:
© 2021, The Author(s).

ASJC Scopus subject areas

  • Modelling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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