Atomistic Structure of Metal Nanoparticles in Reactive Environments

Determine the atomistic structure of metal nanoparticles in reactive environments, which has previously been inferred only from indirect experimental observations and otherwise remains unknown, in order to enable quantitative prediction of catalytic activity.

Background

The paper highlights that catalyst design has relied heavily on idealized faceted models and extrapolation from single-crystal studies, leading to only qualitative predictions of nanoparticle catalytic activity. A central limitation is the lack of direct atomistic knowledge of how metal nanoparticles restructure under reactive environments, particularly under adsorbate exposure and elevated temperatures.

The authors state that prior understanding of nanoparticle structure in reactive conditions has been based on indirect evidence and that the true atomistic structure remains unknown. This unresolved question motivates their combined in situ spectroscopy and machine-learned molecular dynamics approach to provide direct structural insights.

References

However, the ability of these methods to predict catalytic activity remains qualitative at best, as the structure of metal nanoparticles in reactive environments has only been speculated from indirect experimental observations, or otherwise remains wholly unknown.

— Surface roughening in nanoparticle catalysts  (2407.13643 - Owen et al., 2024) in Abstract

Nevertheless, achieving precise control over the formation, thermodynamic and kinetic stability, electronic structure, and chemical reactivity of metal species confined at these defect sites remains a key unresolved challenge.

— Nuclearity of Copper Clusters on hBN/SiC Heterostructure Modulates Molecular Adsorption  (2608.25640 - Khakpour et al., 26 Aug 2026) in Abstract