Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
Publication date: 18th December 2023
Infrared spectroscopy (IR) is a widely used technique which is cheap and easily accessible in most of the modern laboratories. It can identify specific functional groups in the molecule of interest based on their characteristic vibrational modes or the presence of a specific adsorption site based on the characteristic vibrational mode of an adsorbed probe molecule. Up to now, the interpretation of an IR spectrum is generally carried out within a fingerprint paradigm by comparing the observed spectral features with the features of known references or theoretical calculations.
In the series of recent works [1-2], we demonstrate how much information is hidden behind the IR spectra and develop a pioneering approach to extract this information by application of machine learning (ML) algorithm with a precision compatible with that of X-ray based techniques. The applicability of the new algorithm was demonstrated for the two highly relevant class of materials, namely, zeolites and supported palladium and palladium hydride nanoparticles. For the latter case, we reconstructed the Pd-H pressure-composition isotherms using IR data collected in situ in diffuse reflectance using CO molecule as a probe. To the best of our knowledge, this is the first example of the determination of continuous structural descriptors (such as interatomic distance and stoichiometric coefficient) from the fine structure of vibrational spectra, which opens new possibilities of using IR spectra for structural analysis.
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