Unveiling Molecular Motion: Ultrafast X-ray Lasers Capture Catalytic Reactions in Real Time

SLAC Ultrafast X-Ray Laser Facility

Author: Quantum Server Networks
Original article: AZoM News

Capturing Chemistry in Motion: A Leap Forward in Catalyst Research

In a groundbreaking study published in Nature Communications, scientists from SLAC National Accelerator Laboratory and Stanford University have used ultrafast X-ray lasers to observe atomic movements in real time during a catalytic reaction. The result: an unprecedented glimpse into how molecules morph and react within femtoseconds—the time scale of atomic motion.

The experiment focused on iron pentacarbonyl, a light-activated catalyst where a central iron atom is bonded to five carbon monoxide (CO) groups. Upon exposure to light, the iron sheds its CO groups, creating active sites for catalytic activity. While this process has long been studied using spectroscopy, the true structural dynamics remained elusive—until now.

The Tool: SLAC’s Linac Coherent Light Source (LCLS)

To visualize this fast-paced atomic ballet, researchers employed SLAC’s LCLS, an X-ray free-electron laser that generates ultrafast pulses. These pulses were directed at the catalyst, and the scattered X-rays were recorded by detectors to reveal how the atoms shifted after being hit with light.

But interpreting X-ray scattering data directly into atomic structures has traditionally been difficult. The finite resolution and mirror-like distortion in the data complicate the reconstruction of real-space molecular movements. That’s where a new theoretical framework comes in.

New Theory Unlocks Atomic-Scale Visualization

Adi Natan, a staff scientist at the Stanford PULSE Institute, developed an innovative method that bypasses the need for complex simulations. Instead, it translates the scattered X-ray patterns into distance relationships between atom pairs within the molecule. This enabled the team to directly extract the structural evolution of iron pentacarbonyl following light exposure.

The method revealed that after the light pulse, one CO group detaches in coordination with a molecular rearrangement around the central iron. Shortly afterward, a second CO group is lost, but with a more chaotic atomic shuffle.

The ‘Spectator’ Effect: Unexpected Amplification

One of the study’s most surprising findings was the discovery of a "spectator effect." Although the vibrations originated between the iron and a CO group, these atomic motions spread throughout the molecule, involving other atomic pairs not directly part of the reaction. These "spectator" atoms amplified the signal, allowing researchers to map motion across the entire molecular framework.

This insight is pivotal. Because the amplification doesn’t depend on molecular complexity, it paves the way for using this technique to study much larger and more intricate catalysts critical to chemical engineering and biological systems.

Implications for Future Catalysis and Material Design

The fusion of structural data with spectroscopy provides a more complete understanding of how energy moves and how chemical bonds break and reform. This could lead to the development of highly optimized catalysts for industrial applications, including green energy production, pharmaceuticals, and materials science.

"Understanding how energy flows through molecules and how atoms move in real space and time brings us one step closer to controlling chemical reactions," said Natan. "It helps us design materials with precision."

Collaborative Science on a Global Stage

The research team included collaborators from the DOE’s Pacific Northwest National Laboratory, Brown University, Stockholm University, and institutions in India. This multinational effort demonstrates how cutting-edge tools and theoretical breakthroughs can unite to push the boundaries of molecular science.

Reference:
Natan, A., et al. (2025). "Ultrafast X-ray Scattering Reveals Atomic Motions in Light-Driven Catalysis." Nature Communications. DOI: 10.1038/s41598-025-01328-0

Tags:

#UltrafastXrays #Catalysis #AtomicMotion #LCLS #SLAC #MaterialsScience #MolecularDynamics #XrayLaser #FemtosecondScience #QuantumServerNetworks

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