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In Situ X-ray Diffraction Study of Xe and CO2 Adsorption in Y Zeolite: Comparison between Rietveld and PCA-Based Analysis

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Dipartimento di Scienze e Innovazione Tecnologica, Università degli Studi del Piemonte Orientale, viale T. Michel, 11-15121 Alessandria, Italy
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Nova Res s.r.l., Via D. Bello 3, 28100 Novara, Italy
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Author to whom correspondence should be addressed.
Crystals 2020, 10(6), 483; https://doi.org/10.3390/cryst10060483
Received: 7 April 2020 / Revised: 27 May 2020 / Accepted: 29 May 2020 / Published: 5 June 2020
(This article belongs to the Special Issue Multivariate Analysis Applications to Crystallography)
New very fast and efficient detectors, installed both on laboratory instruments and synchrotron facilities, allow the monitoring of solid-state reactions from subsecond to minute scales with the production of large amounts of data. Traditional “one-by-one” pattern refinement needs complementary approaches, useful to handle hundreds to thousands of X-ray patterns. Principal-component analysis (PCA) has been applied to these fields in the last few years to speed up analysis with the specific goals of assessing data quality, identifying patterns where a reaction occurs, and extracting the kinetics. PCA is applied to the adsorption/desorption of Xe and CO2 within a Y zeolite. CO2 sequestration is a key issue in relation to climate change, while Xe is a critical raw material, and its purification is an important topic for the industry. At first, results were compared to traditional sequential Rietveld refinement. CO2-Y data were also compared with in situ single crystal data to investigate the different potentialities of PCA in the two cases. Two CO2 adsorption sites were confirmed, while three Xe sites were identified. CO2 showed a more linear adsorption trend with decreasing temperature, while Xe showed a more sigmoidal-like trend. Xe only showed site-dependent behavior in adsorption. Finally, PCA and correlation analysis, applied to analyze the parameters obtained from Rietveld refinement, highlighted finer details: in particular, this approach showed that the Y zeolite framework responded differently to CO2 and Xe adsorption. View Full-Text
Keywords: in situ X-ray powder diffraction; Y zeolite; Rietveld refinement; principal-component analysis; CO2 sequestration; Xe purification in situ X-ray powder diffraction; Y zeolite; Rietveld refinement; principal-component analysis; CO2 sequestration; Xe purification
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Conterosito, E.; Lopresti, M.; Palin, L. In Situ X-ray Diffraction Study of Xe and CO2 Adsorption in Y Zeolite: Comparison between Rietveld and PCA-Based Analysis. Crystals 2020, 10, 483.

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