| Session | ||
MS-95: Advanced methods for analysis of XAFS and crystallographic data
Invited: Paola D'angelo (Italy), Rocco Caliandro (Italy) | ||
| Session Abstract | ||
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Data analysis of both XAFS spectra and crystallographic data is the bottleneck to retrieving the relevant structural information of the molecular system under investigation. This fact has become more critical recently since the rapidly growing number of in situ or operando data acquisition to monitoring dynamic chemical systems and chemical reactions, such as batteries or in catalysis. The considerable amount of data usually produced is calling for a suitable strategy for their treatment in a reliable way and within reasonable time frame. This MS focuses on advanced and efficient methods to extract as much information as possible in XAFS and crystallographic data. Not only chemometric tools will be emphasized but also application in molecular systems of spectroscopic and scattering techniques to disclose reaction mechanism. | ||
| Introduction | ||
| Presentations | ||
10:20am - 10:25am
ID: 1825 / MS-95: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 946 / MS-95: 2 Methods and instruments Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: Multivariate analysis; Principal component analysis; Qualitative analysis, Quantitative analysis. Multivariate analysis of X-ray diffraction and XAFS data 1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=639
10:55am - 11:25am
ID: 1648 / MS-95: 3 All topics Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XAS, XANES, Data Analysis, Chemical Systems Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy University of Rome La Sapienza, Rome, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=640
11:25am - 11:45am
ID: 614 / MS-95: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES; pre-edge; radial distribution function; machine learning; radial basis functions; descriptors Analysis of XANES spectra for tektites using machine learning algorithms 1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy External Resource: https://www.xray.cz/iucrv/vidp.asp?id=641
11:45am - 12:05pm
ID: 1123 / MS-95: 5 Theory, computation, modelling, data, standards Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: CuMoO4; Thermochromism, EXAFS, XANES, Reverse Monte-Carlo simulations Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case Institute of Solid State Physics, University of Latvia, Riga, Latvia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=642
12:05pm - 12:25pm
ID: 427 / MS-95: 6 All topics Oral/poster MS: Spectroscopy applied to electrochemistry: operando studies, Advanced methods for analysis of XAFS and crystallographic data, Disordered materials: spectroscopic and scattering techniques, Catalysis: functionalized materials studied by XRD and XAFS Keywords: XAFS, XERT, high accuracy, organometallics, disorder Novel advanced methods in XAS – XERT and Hybrid Techniques University of Melbourne, Parkville, Australia External Resource: https://www.xray.cz/iucrv/vidp.asp?id=643
ID: 185
/ MS-95: 7
Bursary application Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES, ML, Pd nanocatalyst, DFT Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts 1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences" Bibliography
1) Usoltsev O.A., Bugaev A.L., Guda A.A., Guda S.A., Soldatov A.V. "Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data"// Topics in Catalysis, in press, 2020 (DOI: 10.1007/s11244-020-01221-2) 2) Martini A., Guda S.A., Usoltsev O.A. et al. "PyFitit: the software for quantitative analysis of XANES spectra using machine-learning algorithms" // Computer Physics Communications, 23, pp. 107064, 2019 (DOI:10.1016/j.cpc.2019.107064) 3) Usoltsev O.A., Bugaev A.L., Skorynina A.A. et. al. Dynamics of the Atomic and Electronic Structure of Nanoparticles of Noble Metals during Catalytic Reactions // Mechanisms of Catalytic Reactions (MCR). Book of abstracts, p. 193, 2019 4) Usoltsev O.A., Bugaev A.A., Guda S.A., Guda A.A. Machine learning application to the operando XANES spectroscopy by the example of Pd nanocatalysts // Materials of 25 all-Russian scientific conference of students-physicists and young scientists (VNKSF-25), pp. 257-258, 2019 5) Usoltsev. O.A., Bugaev A.L., Skorynina A.A. The study of the atomic and electronic structure dynamics of noble metal nanoparticles during catalytic reactions // Design of polyfunctional structures: theory and synthesis. Book of abstracts, p. 50, 2019 6) Skorynina A.A., Tereshchenko A.A., Usoltsev O.A., et al. Time-dependent carbide phase formation in palladium nanoparticles // Radiation Physics and Chemistry, 122(22), pp. 12029-12037, 2018 (DOI:10.1016/j.radphyschem.2018.11.033) 7) Bugaev A.L., Usoltsev O.A., Guda A.A., et al. Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles // The Journal of Physical Chemistry C, in press, 2018 (DOI:10.1021/acs.jpcc.7b11473) 8) Bugaev A.L., Usoltsev O.A., Lazzarini A., et al. Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorption // Faraday Discussions, 208, pp. 187-205, 2018 (DOI:10.1039/C7FD00211D) 9) Usoltsev O.A., Bugaev A.L., Skorynina A.A., et al. Determination of surface and bulk carbide of palladium nanoparticles using EXAFS and XANES methods // XXV International Conference of Students, Postgraduates and Young Scientists in Basic Sciences "Lomonosov-2018" Book of abstracts, 2018 External Resource: https://www.xray.cz/iucrv/vidp.asp?id=644
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