English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

For decades of catalysis research, the d-band center theory that correlatesthe d-band center and the adsorbate binding energy has successfully enabled theaccelerated discovery of novel catalyst materials. Recent studies indicatethat, on top of the d-band center value, the full consideration of the d-bandshapes describing higher moments of the d-band as well as sp-band propertiescan help better capturing surface reactivity. However, the density-of-states(DOS) patterns themselves have never been used as a descriptor in combinedcomputational-experimental studies. Here, we propose the full DOS patterns as akey descriptor in high-throughput screening protocols, and prove itseffectiveness. For the hydrogen peroxide (H2O2) synthesis as our demo catalyticreaction, the present study focuses on discovering bimetallic catalysts thatcan replace the prototypic palladium (Pd) one. Through a series of screeningprocesses based on DOS pattern similarities (evaluated using first-principlescalculations) and synthetic feasibility, 9 candidates are finally proposed outof 4,350 bimetallic alloy, which then are expected to have a catalyticperformance comparable to that of Pd. The subsequent experimental testsdemonstrate that 4 bimetallic catalysts (Ni61Pt39, Au51Pd49, Pt52Pd48,Pd52Ni48) indeed exhibit the catalytic properties comparable to those of Pd.Moreover, we discovered a novel bimetallic (Ni-Pt) catalyst, which has not yetbeen reported for H2O2 direct synthesis. In particular, Ni61Pt39 outperformsthe prototypical Pd catalyst for the chemical reaction and exhibits a 9.5-foldenhancement in cost-normalized productivity. This protocol provides a newopportunity for the catalyst discovery for the replacement or reduction in useof the platinum-group metals.

High-Throughput Computational-Experimental Screening Protocol for the Discovery of Bimetallic Catalysts