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Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts

Chemistry

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts

J. Schumann, M. Stamatakis, et al.

Discover the groundbreaking findings from Julia Schumann, Michail Stamatakis, Angelos Michaelides, and Romain Réocreux that unveil a 10-electron count rule for adsorbate binding in single-atom alloys! This innovative study simplifies the design of SAA catalysts, promising to accelerate advancements in hydrogenation reactions.

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Playback language: English
Abstract
Single-atom alloys (SAAs) show high catalytic activity and selectivity, escaping traditional predictive frameworks. This study, based on thousands of DFT calculations, reveals a 10-electron count rule for adsorbate binding on SAA dopant atoms. A molecular-orbital approach explains this rule and the adsorbate-dopant interaction. This intuitive model accelerates SAA catalyst design, as illustrated by identifying promising dopants for hydrogenation reactions, significantly reducing potential material candidates.
Publisher
Nature Chemistry
Published On
May 01, 2024
Authors
Julia Schumann, Michail Stamatakis, Angelos Michaelides, Romain Réocreux
Tags
Single-atom alloys
catalytic activity
adsorbate binding
10-electron rule
DFT calculations
catalyst design
hydrogenation reactions

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