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Related Experiment Video

Updated: May 23, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Resolving Molecular Perturbations Near Undercoordinated Metals.

Alex Poppe¹, Ishaan Lohia², Margarita Osadchy³

¹School of Physics and Astronomy, University of Kent, Canterbury CT2 7NH, U.K.

|May 22, 2025

Summary

This summary is machine-generated.

This study introduces a new method using single-molecule surface-enhanced Raman spectroscopy (SERS) and machine learning to understand metal-molecule interactions in heterogeneous catalysis. It reveals how molecules deform at catalytic sites, aiding catalyst design.

Keywords:

machine learning metal nanoparticle picocavities plasmonic nanocavity single-molecule SERS surface-enhanced Raman spectroscopy

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

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Published on: December 16, 2013

Area of Science:

Surface science
Catalysis
Spectroscopy

Background:

Metal surfaces are effective heterogeneous catalysts, but their reaction mechanisms at the molecular level are poorly understood.
Transient interactions at single-molecule levels are difficult to analyze with traditional methods.

Purpose of the Study:

To develop a methodology for studying metal-molecule interactions at undercoordinated binding sites.
To resolve molecular deformation at catalytically active interfaces.

Main Methods:

Utilizing single-molecule surface-enhanced Raman spectroscopy (SERS) to probe metal-molecule interactions.
Employing machine learning to identify molecular perturbations via vibrational frequency wandering.
Comparing experimental data with density functional theory (DFT) modeling.

Main Results:

Successfully identified metal-induced molecular perturbations near undercoordinated binding sites.
Quantified molecular deformation upon interaction with metal surfaces.
Provided detailed insights into the dynamics at catalytically active interfaces.

Conclusions:

The developed methodology offers a powerful approach to study complex catalytic interfaces.
This research advances the understanding of heterogeneous catalysis mechanisms.
Findings can guide the rational design of more efficient heterogeneous catalysts.