Nanoparticle Catalysis and Surface Reaction Mechanisms

Nanoparticle catalysts harness the high surface‐to‐volume ratio of nanoscale particles to enhance reaction rates, selectivity and stability in heterogeneous catalysis. The activity of these materials is dictated by the nature and abundance of surface facets, low‐coordination sites and defects, which govern adsorbate binding energies, activation barriers and product desorption. Surface reaction mechanisms are elucidated through a combination of operando spectroscopies, advanced microscopy and multiscale simulations, revealing how alloy composition, support interactions and dynamic restructuring under reaction conditions modulate catalytic performance. Contemporary research has bridged the so‐called materials and pressure gaps, delivering molecular‐level insights into facet‐specific activation pathways, catalyst sintering and deactivation. This mechanistic knowledge underpins the rational design of robust nanoparticle catalysts for energy conversion, green chemical synthesis and environmental remediation.

Research from Nature Portfolio

Recent studies have elucidated the influence of nanoparticle size on selectivity in 1-butene isomerisation and hydrogenation over palladium catalysts. By integrating well‐defined model catalysts, atmospheric pressure kinetics, density functional theory and microkinetic modelling, researchers have shown that the distribution of {111}, {100} and {110} facets determines reaction pathways. Smaller particles rich in peripheral facets promote isomerisation, whereas larger particles favour hydrogenation via extended {111} terraces. This particle‐facet interplay provides a mechanistic framework for tailoring catalyst architecture to optimise selectivity in alkene transformations.

Nanoparticle Catalysis and Surface Reaction Mechanisms publication trend

The graph below shows the total number of articles in nanoparticle catalysis and surface reaction mechanisms across all publications each year (not limited to Nature Index journals).

Technical terms

Nanoparticle: A particle with at least one dimension in the 1–100 nm range, offering a high surface‐to‐volume ratio and unique electronic properties.

Surface facet: A crystallographic plane exposed on a particle surface, each exhibiting distinct atomic coordination and catalytic behaviour.

Sum-frequency generation spectroscopy (SFG): A non-linear optical technique that probes vibrational modes of molecules at interfaces under operando conditions.

Density functional theory (DFT): A quantum‐mechanical modelling method for calculating the electronic structure and energetics of materials and adsorbates.

Microkinetic modelling: A computational framework that integrates elementary reaction rates to simulate overall catalytic kinetics and selectivity.

Active site: A specific surface atom or ensemble where reactant molecules bind and undergo chemical transformation.

References

1. The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts. Nature Communications (2021).
2. Polarization‐Dependent Sum‐Frequency‐Generation Spectroscopy for In Situ Tracking of Nanoparticle Morphology. Angewandte Chemie International Edition (2023).
3. Probing Active Sites on Pd/Pt Alloy Nanoparticles by CO Adsorption. ACS Nano (2024).