Accelerating Catalyst Innovation with High-Throughput Laboratory XAFS

Heterogeneous catalysts are involved in nearly 80% of all industrial chemical production. As global industries shift toward sustainable, cost-efficient, and high-performance processes, the demand for optimized catalysts has never been higher. Across sectors, there is a concerted push to reduce reliance on precious metals, decrease carbon footprints, and extend catalyst lifetimes, all while maintaining or improving process yields.

In this context, X-ray Absorption Fine Structure (XAFS) has re-emerged as a critical catalyst discovery and development tool. Historically constrained to synchrotron facilities, XAFS has now become widely accessible through easyXAFS’ laboratory-based instrumentation and on-demand measurement services, enabling R&D teams to probe and accelerate the science behind catalyst performance directly.

Catalyst Discovery: Complexity at the Atomic Scale

The relationship between a catalyst’s chemical formulation, atomic structure, and functional performance is intricate and often non-linear, requiring multimodal investigation. For supported heterogeneous catalysts and redox-active materials like zeolites, even small changes in metal dispersion, oxidation state, or local coordination geometry can drastically alter reactivity, selectivity, and stability.

The scope of the technical challenge is illustrated in the figure above. For catalysts with a single active metal species (top), the evolution from a fully single-atom catalyst to a monolayer nanocluster to a larger, 3-D nanocluster can be accompanied by dramatic changes in each of actual catalytic properties favored, the catalyst activity for those processes, and the lifetime of the catalyst under realistic process conditions. The same is true for the more diverse range of local coordinations for bimetallic catalysts, as shown in the bottom part of the figure.

This extreme sensitivity to the spatial distribution of metal species is accompanied by a similarly strong sensitivity to the oxidation states of the metal species and their local coordination geometry to the substrate or two other atoms in a metal-containing nanophase.

Traditionally, characterizing these subtle, localized environments has required a patchwork of techniques:

• Thermodynamic studies and optical spectroscopy provide indirect or averaged information.

• Transmission Electron Microscopy (TEM) offers high-resolution imaging of metal dispersion but is limited by sample thickness, vacuum operation, and small observation areas..

• X-ray Photoelectron Spectroscopy (XPS) can capture oxidation states but suffers from surface contamination sensitivity, ultra-high vacuum (UHV) requirements, and challenging data interpretation.

  
  

These methods, while valuable, fall short when high-throughput, bulk-sensitive, and element-specific characterization is required across R&D, scale-up, and production environments – a critical limitation that is only now being addressed with the development of high-throughput laboratory-based x-ray absorption fine structure (XAFS) by easyXAFS.

Enter Laboratory-Based XAFS

XAFS offers element-specific measurements of oxidation state, coordination number, and local structural order—key variables that govern catalytic performance. It’s particularly effective at identifying redox mechanisms and differentiating between structural states that influence activity and durability.

For example, even for catalysts with a single active metal, performance can vary widely depending on whether the metal exists as isolated atoms, monolayer clusters, or 3D nanoclusters. The same holds true—if not more so—for bimetallic systems, where multiple coordination environments coexist and interact. These structural variations are not always observable with traditional tools, but XAFS can resolve them with high precision.

Until recently, this level of insight was limited to experts at synchrotron light sources. But since launching in 2015, easyXAFS has revolutionized access by engineering benchtop XAFS instruments that match the energy resolution of synchrotrons—without the logistical and financial barriers.

From Expert Method to Everyday Analysis

easyXAFS instruments and XAFS On Demand services deliver:

• Bulk-sensitive analysis under ambient conditions

• Minimal sample preparation requirements

• Quantitative oxidation state and local structure data

• Integration into routine R&D, QA, and failure analysis workflows

  
  

Today, over 100 easyXAFS spectrometers are installed around the world. This technology, built on decades of refinement in x-ray sources, crystal optics, and detectors, is robust, reproducible, and fully suited for high-throughput, analytical environments.

We're also advancing toward standardized, push-button test methods, tailored to customer-specific figures of merit—further accelerating the time from discovery to deployment.

Transforming Catalyst Development

Catalyst discovery is not merely the business of every chemical manufacturer, but big business in its own right. For instance, a breakthrough hydroprocessing product can result in billions of dollars of future revenue for just the catalyst, with added revenue opportunities for process optimization services or the sale of dedicated reactors incorporating the new intellectual property.

Modern laboratory XAFS is no longer a niche technique. It is a mainstream, scalable analytical solution that provides critical data for:

• Accelerating discovery of new catalyst materials

• Supporting stronger IP claims with detailed structural evidence

• Enabling reproducible manufacturing and quality control

• Improving failure analysis and lifetime prediction

  
  

As catalyst development becomes increasingly complex and competitive, easyXAFS delivers the tools to keep pace—empowering R&D teams with synchrotron-level insights at the speed and accessibility of the lab bench.