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Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

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CatMass: software for calculating optimal sample masses for X-ray absorption spectroscopy experiments involving

Jorge E Perez-Aguilar¹, Ash Caine¹, Simon R Bare¹

¹Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA.

Journal of Synchrotron Radiation

|August 18, 2023

Summary

This software, CatMass, calculates optimal sample mass for X-ray absorption spectroscopy (XAS) and scattering. It enhances experimental preparation and efficiency for complex catalyst samples.

Keywords:

CatMass XAS catalysts sample preparation optimization

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Area of Science:

Materials Science
Analytical Chemistry
Physical Chemistry

Background:

X-ray absorption spectroscopy (XAS) and scattering are crucial techniques for material characterization.
Accurate sample mass determination is vital for optimizing XAS and scattering measurements, especially for complex compositions.
Existing tools for sample mass calculation may not fully address the needs of advanced catalytic materials.

Purpose of the Study:

To introduce CatMass, a novel software tool for calculating optimal sample mass for XAS and scattering.
To provide experimentalists with a tool to improve preparation, efficiency, and data quality for complex samples.
To integrate sample mass calculation with other critical parameters for XAS experiments.

Main Methods:

The software, CatMass, utilizes algorithms to calculate optimal sample mass based on sample composition and experimental parameters.
It incorporates existing sample mass calculation methodologies and expands upon them.
Visualization tools are integrated to present calculation results in a user-friendly format.

Main Results:

CatMass enables users to determine optimal sample mass, preparation, collection geometry, and usable energy range for XAS scans.
The software provides an approximate edge step of the absorption event.
Calculations and plots can be saved for future reference, enhancing reproducibility.

Conclusions:

CatMass is a broadly applicable software tool for catalysis research and other fields utilizing XAS.
It significantly aids users dealing with complex samples, offering improved experimental planning and efficiency.
The software enhances the preparation and execution of XAS and scattering experiments for diverse materials.