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

• DOI: 10.1038/s41524-021-00605-6
• Publication Date: 2021-08-20T10:03:20Z
• 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
• Keywords: Bimetallic strip; High-Throughput Screening

Abstract To accelerate the discovery of materials through computations and experiments, a well-established protocol closely bridging these methods is required. We introduce high-throughput screening for bimetallic catalysts that replace palladium (Pd), where similarities in electronic density states patterns were employed as descriptor. Using first-principles calculations, we screened 4350 alloy structures proposed eight candidates expected to have catalytic performance comparable Pd. Our experiments demonstrate four indeed exhibit properties those Moreover, discover (Ni-Pt) catalyst has not yet been reported H 2 O direct synthesis. In particular, Ni 61 Pt 39 outperforms prototypical Pd chemical reaction exhibits 9.5-fold enhancement cost-normalized productivity. This provides an opportunity replacement or reduction use platinum-group metals.