Yeo, Byung Chul Nam, Hyunji Nam, Hyobin Kim, Min-Cheol Lee, Hong Woo Kim, Sung-Chul Won, Sung Ok Kim, Donghun Lee, Kwan-Young Lee, Seung Yong Han, Sang Soo 2024-01-19T14:03:25Z 2024-01-19T14:03:25Z 2021-10-21 2021-08 2057-3960 https://pubs.kist.re.kr/handle/201004/116660 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. English Nature Publishing Group | Shanghai Institute of Ceramics of the Chinese Academy of Sciences (SICCAS) High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts Article 10.1038/s41524-021-00605-6 1 npj Computational Materials, v.7, no.1 npj Computational Materials 7 1 Y scie scopus 000687152900001 2-s2.0-85113207733 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article DENSITY-FUNCTIONAL THEORY HYDROGEN-PEROXIDE OXYGEN REDUCTION PD CATALYSTS H2O2 AU ELECTROCATALYSTS ELECTROREDUCTION NANOPARTICLES ELEMENTS Density functional theory High-throughput screening Bimetallic catalyst H2O2 direct synthesis