Abstract
A
common issue with supported metal catalysts is the sintering of metal
nanoparticles, resulting in catalyst deactivation. In this study, we
propose a theoretical framework for realizing a real-time simulation of
the reactivity of supported metal nanoparticles during the sintering
process, combining density functional theory calculations, microkinetic
modeling, Wulff–Kaichew construction, and sintering kinetic simulations.
To validate our approach, we demonstrate its feasibility on α-Al2O3(0001)-supported
Ag nanoparticles, where the simulated sintering behavior and ethylene
epoxidation reaction rate as a function of time show qualitative
agreement with experimental observation. Our proposed theoretical
approach can be employed to screen out the promising microstructure
feature of α-Al2O3 for stable supported Ag NPs,
including the surface orientation and promoter species modified on it.
The outlined approach of this work may be applied to a range of
different thermocatalytic reactions other than ethylene epoxidation and
provide guidance for the development of supported metal catalysts with
long-term stability.
Z. Yu, Y. Wang, K. Fu, J. Wang, L. Zhu, H. Xu, D. Cheng, Real-time simulation of the reaction kinetics of supported metal nanoparticles, Nano Letters, 2024. DOI: 10.1021/acs.nanolett.4c03478.
