摘要
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(E_(bind))of singlemetal 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(E_(c)).
基金
This work has received funding from the European Union’s Horizon 2020 research and innovation programme under grant No 686086(Partial-PGMs)
Y.W.,K.A.,and D.G.V.acknowledge support by the RAPID manufacturing institute,supported by the Department of Energy(DOE)Advanced Manufacturing Office(AMO),award number DE-EE0007888-9.5.
