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.

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