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Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Chemistry

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Y. Su, L. Zhang, et al.

Explore the cutting-edge research on the stability of heterogeneous single-atom catalysts by Ya-Qiong Su, Long Zhang, Yifan Wang, Jin-Xun Liu, Valery Muravev, Konstantinos Alexopoulos, Ivo A. W. Filot, Dionisios G. Vlachos, and Emiel J. M. Hensen. This study extends the understanding of binding energy to cover kinetic aspects, providing a new correlation that could revolutionize catalyst screening.

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Playback language: English
Abstract
This paper investigates the stability of heterogeneous single-atom catalysts (SACs) by extending the thermodynamic view (binding energy, Ebind) to a kinetic (transport) one, considering the activation barrier for metal atom diffusion. A computational screening approach predicts diffusion barriers based on Ebind and bulk metal cohesive energy (Ec). Density functional theory (DFT) explores metal-support combinations, and machine learning reveals a diffusion activation barrier correlation with (Ebind)²/Ec. This scaling law provides a simple model for screening SAC stability.
Publisher
npj Computational Materials
Published On
Sep 24, 2020
Authors
Ya-Qiong Su, Long Zhang, Yifan Wang, Jin-Xun Liu, Valery Muravev, Konstantinos Alexopoulos, Ivo A. W. Filot, Dionisios G. Vlachos, Emiel J. M. Hensen
Tags
single-atom catalysts
stability
thermodynamic view
kinetic transport
diffusion barriers
machine learning
density functional theory
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