DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
  1. Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

    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 bymore » 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.« less

Search for:
All Records
Creator / Author
0000000314038379

Refine by:
Article Type
Availability
Journal
Creator / Author
Research Organization