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

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

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47 Scopus citations


Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (Ebind) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on Ebind of a metal atom to the support and the cohesive energy of the bulk metal (Ec). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (Ebind)2/Ec in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

Original languageEnglish (US)
Article number144
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 1 2020

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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