XXV General Assembly and Congress of the International Union of Crystallography - IUCr 2021

Session

Poster - 55 XAFS: XAFS

Time:

Saturday, 21/Aug/2021:

5:10pm - 6:10pm

Session Chair: Paula Macarena Abdala
Session Chair: Marco Giorgetti

Presentations

ID: 1982 / Poster - 55 XAFS: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel

ID: 893 / Poster - 55 XAFS: 2
All topics
Oral/poster
MS: New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data
Keywords: Complex Atomic Form Factor, X-ray Absorption Fine Structure, X-ray Complex Fine Structure, Fourier Transform Holography

Complex atomic fine structure in the phase domain: exciting opportunities and challenges

Chanh Quoc Tran¹, Christopher Thomas Chantler², Tony Kirk¹, Paul di Pasquale¹, Minh Hong Dao¹, Julian Ceddia¹, Zwi Barnea², Martin de Jonge³, Cameron Kewish³, David Paterson³

¹Department of Chemistry and Physics, La Trobe University, Bundoora, Victoria, Australia; ²School of Physics, University of Melbourne, Parkville, Victoria, Australia; ³XFM beamline, Australian Synchrotron, ANSTO, Clayton, Victoria, Australia

External Resource: https://www.xray.cz/iucrp/P_695

ID: 1312 / Poster - 55 XAFS: 3
Methods and instruments
Oral/poster
MS: Advanced methods for analysis of XAFS and crystallographic data
Keywords: Dispersion, Absorption Edge, Synchrotron

Dispersion Refinements in the Range of Absorption Edges

Florian Meurer¹, Florian Kleemiss¹, Oleg V. Dolomanov², Vedran Vukovic³, Horst Puschmann², Norbert Peyerimhoff⁴, Christoph Hennig⁵, Michael Bodensteiner¹

¹Universität Regensburg, Fakultät für Chemie und Pharmazie, Universitätsstr. 31, 93053 Regensburg, Germany; ²OlexSys Ltd, Chemistry Department, Durham University, DH1 3LE, UK; ³Université de Lorraine, CNRS, CRM2, 54000 Nancy, France; ⁴Department of Mathematical Sciences, Durham University, DH1 3LE, UK; ⁵Rossendorf Beamline (BM20-CRG), European Synchrotron Radiation Facility, 71, Avenue des Martyrs, 38043 Grenoble, France

External Resource: https://www.xray.cz/iucrp/P_701

ID: 425 / Poster - 55 XAFS: 4
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems, Catalysis: functionalized materials studied by XRD and XAFS
Keywords: IUCr2020; XAFS; self-absorption; fluorescence

Solving Self-Absorption in Fluorescence

Ryan McEvey Trevorah, Christopher Thomas Chantler

University of Melbourne, Parkville, Australia

Bibliography
[1] R. M. Trevorah, et al., IUCr J, 6, 586 (2019)
[2] R. M. Trevorah, et al., J. Phys. Chem. A, 124, 8, 1634 (2020)
[3] C. T. Chantler, et al., J. Synchrotron Radiat. 22, 1008 (2015).

External Resource: https://www.xray.cz/iucrp/P_702

ID: 227 / Poster - 55 XAFS: 5
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Advanced methods for analysis of XAFS and crystallographic data, XAS and crystallography allied for geomaterials and environmental problems
Keywords: EXAFS; XRD; Pd; catalyst; metal-organic framework; CO2.

X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd: Formation and growth of Pd nanoparticles

Elizaveta Kozyr, Aram Bugaev, Alina Skorynina, Alexander Soldatov

Southern Federal University, Rostov-on-Don, Russian Federation

Bibliography
•Bugaev, A. Guda, K. Lomachenko, E. Kamyshova, et al.
Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons. Faraday Discus., 2018.
DOI: 10.1039/c7fd00224f

•Bugaev, V. Polyakov, A. Tereshchenko, A. Isaeva, A. Skorynina, E. Kamyshova, et al. Chemical synthesis and characterization of Pd/SiO2: the effect of chemical reagent. Metals, 2018.
DOI: 10.3390/met8020135

•E. Kamyshova, A. Skorynina, A. Bugaev, C. Lamberti, A. Soldatov.
Formation and growth of Pd nanoparticles in UiO-67 MOF by in situ EXAFS. Radiat. Phys. Chem., 2019 (in press)
DOI: 10.1016/j.radphyschem.2019.02.003

•Aram L. Bugaev, Alina A. Skorynina, Elizaveta G. Kamyshova, Kirill A. Lomachenko, Alexander A. Guda, Alexander V. Soldatov, Carlo Lamberti. “In situ X-ray absorption spectroscopy data during formation of active Pt- and Pd-sites in functionalized UiO-67 metal-organic frameworks”. Data in Brief, Volume 25, August 2019.
https://doi.org/10.1016/j.dib.2019.104280

•Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et. al.
Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction
17th International conference on X-ray absorption fine structure XAFS-2018, 22-27 July 2018. Poster II-10.

•“X-ray absorption spectroscopy study of metal-organic frameworks functionalized by Pd for catalytic hydrogenation of CO2 (Рентгеновская абсорбционная спектроскопия металл-органических каркасов, функционализированных Pd, для каталитического гидрирования CO2)”
Kamyshova E., Skorynina A., Bugaev A.L., Soldatov A.
Book of abstract «XI International Conference Mechanisms of Catalytic Reactions».
October 7-11 2019.

•“The formation and growth of palladium nanoparticles in the metal-organic UiO67 framework structure according to in situ X-ray absorption spectroscopy”
Kamyshova Elizaveta, A. Skorynina, A. Bugaev, A. Soldatov, C Lamberti.
Book of abstract «1st International School on Advanced Porous Materials”.
June 17-21 2019.

•“In situ Спектроскопии рентгеновского поглощения по данным для исследования локальной атомной структуры МОК UiO-67 функционализированной Pd”
Kamyshova E.
Book of abstract «All-Russian Scientific Conference of Physics Students XXV»
April 19-26, 2019.

•“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy”
E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti.
Book of abstract “LIII PNPI Condensed Matter Physics”.
March 11-16, 2019.

•“Formation of active Pd-sites in UiO-67 metal-organic frameworks”
Kamyshova Elizaveta, A. Skorynina, A. Bugaev1, A. Soldatov, C Lamberti.
Book of abstract: “THE 7th INTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMART NANOMATERIALS”. WORKSHOP “DESIGN OF POLYFUNCTIONAL STRUCTURES: THEORY AND SYNTHESIS”.
October 23-26 2018.

•“Formation of metal nanoparticles inside UiO-67 metal-organic framework by in situ and operando X-ray absorption and diffraction”
A. Bugaev, K. Lomachenko, A. Guda, E. Kamyshova, et al
Book of abstract «17th International conference on X-ray absorption fine structure» XAFS-2018.
June 22-27 2018 г.

•“Formation of palladium nanoparticles inside UiO-67 according to in situ x-ray absorption spectroscopy”
A.L. Bugaev, A.A. Guda, K.A. Lomachenko, E. Kamyshova, M.A Soldatov, G. Kaur, S. Øien-Ødegaard, L. Braglia, A. Lazzarini, M. Manzoli, S. Bordiga, U. Olsbye, K. Petter Lillerud, A.V Soldatov and C. Lamberti
Book of abstract “International Workshop for young researchers “Smart Materials & Mega-Scale Research Facilities”.
April 23, 2018 г.

•“The formation and growth of palladium nanoparticles in the metal-organic frame structure of UiO-67 according to in situ X-ray absorption spectroscopy”
E. G. Kamyshova, A. L. Bugaev, A. A. Skorynina, A. V. Soldatov, K. Lamberti.
Book of abstract “LIII PNPI Condensed Matter Physics”.
March 11-16, 2019

•“Analysis of palladium nanoparticles according to transmission electron microscopy in the ImageJ software package”
Kamyshova E.G.
Publication in the collection of abstracts “XIII Annual Youth Scientific Conference of Students, Graduate Students and Young Scientists“ Research and Development of Advanced Scientific Directions ”.
April 17–27, 2017
•“Transmission electron microscopy analysis of palladium nanoparticles using ImageJ”.
E. G. Kamyshova.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Dependance of palladium nanoparticles size on synthesis condition”.
Bugaev A.L., Tereschenko A.A., Isaeva A.N., Skorynina A.A., Usoltsev O.A, et al.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Core-shell structure of nanoparticles in palladium carbide”
O.A. Usoltsev, A.L. Bugaev, A.A. Scorynina, A.A. Tereschenko, A.N. Isaeva, S.V. Doronkina, E. G. Kamishova.
Book of abstract “IWSN2017, THE 6thI NTERNATIONAL SCHOOL FOR YOUNG RESEARCHERS “SMARTNANOMATERIALS”.
September 15, 2017 г.

•“Dark-field transmission electron microscopy for nanoparticle analysis” Kamyshova E.G.
Program and abstracts of the 69th student scientific conference of the Faculty of Physics. 2017 (printed book)

External Resource: https://www.xray.cz/iucrp/P_699

ID: 891 / Poster - 55 XAFS: 6
All topics
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering, New applications of coherent scattering, Advanced methods for analysis of XAFS and crystallographic data
Keywords: XAFS, Diffuse Scattering, Zinc Selenide, Crystal Structure Determination, Powder Diffraction

High accuracy determination of photoelectric crosssections, X-ray Absorption Fine Structure and nanostructure analysis of zinc selenide using the X-rayExtended Range Technique

Daniel Sier¹, Geoffrey P Cousland¹, Ryan M Trevorah¹, Ruwini S K Ekanayake¹, Chanh Q Tran², James R Hester³, Christopher T Chantler¹

¹University of Melbourne, Melbourne , Australia; ²La Trobe University; ³Australian Nuclear Science and Technology Organisation

External Resource: https://www.xray.cz/iucrp/P_697

ID: 540 / Poster - 55 XAFS: 7
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems, Energy Materials
Special sessions: Introduction to machine learning
Keywords: LiCoPO4, MOF, XRD, XAS, PCA.

Facile synthesis of nano-structure LiCoPO₄@UiO-66 particles and its in-situ XAS, structural properties and electrochemical characterization for lithium batteries

Abdelaziz Aboraia, V. Shapovalov, A. Guda, V. Butova, A.V. Soldatov

Southern federal university, Rostov on-Don, Russian Federation

Bibliography
1-A.M. Aboraia, A.A.A. Darwish, V. Polyakov, E. Erofeeva, V. Butova, Heba Y. Zahran, Alaa F. Abd El-Rehim, Hamed Algarni, I.S. Yahia, Alexander V. Soldatov, Structural characterization and optical properties of zeolitic imidazolate frameworks (ZIF-8) for solid-state electronics applications, optical materials, 100(2020)109648.
2-Igor L.Shukaev, Vera V.Butova, Sergey V.Chernenko, Andrey A.Pospelov, Victor V.Shapovalov, Alexander A.Guda, Abdelaziz M.Aboraia, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, New orthorhombic sodium iron(+2) titanate, Ceramics International 46 (2020) 4416–4422.
3-Abdelaziz M. Aboraia, V.V.Shapovalov, K.Vetlitsyna-Novikova, A.A.Gud, V.V.Butova, H.Y.Zahran, I.S.Yahia, A.V.Soldatov, First-principle calculation for inherent stabilities of LixCoPO4, NaxCoPO4, and the mixture LixNayCoPO4, Journal of Physics and Chemistry of Solids, Volume 136, January 2020, 109192.
4-Vera V.Butova, Vladimir A.Polyakov, Elena A.Bulanova, Mikhail A.Soldatov, Ibrahim S.Yahia, Heba Y.Zahran, Alla F.Abd El-Rehim, HamedEl Garni, Abdelaziz M.Aboraia, Alexander V.Soldatov, MW synthesis of ZIF-65 with a hierarchical porous structure, Microporous and Mesoporous Materials,293 (2020) 109685.
5-A.A.A.Darwish, A.M.Aboraia, Alexander V.Soldatov, I.S.Yahia, Deposition of Rhodamine B dye on flexible substrates for flexible organic electronics and optoelectronic: Optical spectroscopy by Kramers-Kronig analysis, Optical Materials, Volume 95, September 2019, 109219.
6-Vera V.Butova, Elena A.Bulanova, Vladimir A.Polyakov, Alexander A.Guda, Abdelaziz M.Aboraia, Viktor V.Shapovalov, Heba Y.Zahran, Ibrahim S.Yahia, Alexander V.Soldatov, The effect of cobalt content in Zn/Co-ZIF-8 on iodine capping properties, Inorganica Chimica Acta, Volume 492, 24 June 2019, Pages 18-22.
7-M. Aslam Manthrammel, A.M.Aboraia, Mohd Shakir, I.S. Yahia, Mohammed A. Assirif, H.Y. Zahran, V. Ganesh, S. AlFaify, Alexander V. Soldatov, Optical analysis of nanostructured rose bengal thin films using Kramers–Kronig approach: New trend in laser power attenuation, Optics and Laser Technology 112 (2019) 207–214
8-Assiri, M.A., Aslam Manthrammel, M., Aboraia, A.M., Yahia, I.S., Zahran, H.Y., Ganesh, V., Shakir, M., AlFaify, S., Soldatov, A.V, Kramers–Kronig calculations for linear and nonlinear optics of nanostructured methyl violet (CI-42535): New trend in laser power attenuation using dyes, Physica B: Condensed Matter, 552(2019), 62-70.
9-V.V. Shapovalov, A.A. Guda, N.V. Kosova, S.P. Kubrin, O.A. Podgornova, A.M.Aboraia,
C. Lamberti, A.V. Soldatov Soldatov, Laboratory operando Fe and Mn K-edges XANES and Mössbauer studies of the LiFe0.5Mn0.5PO4 cathode material, Radiation Physics and Chemistry in press
10- M.A., Martini, A., Bugaev, A.L., Pankin, I., Medvedev, P.V., Guda, A.A., Aboraia, A.M., Podkovyrina, Y.S., Budnik, A.P., Soldatov, A.A., Lamberti, C, The insights from X-ray absorption spectroscopy into the local atomic structure and chemical bonding of Metal-organic frameworks, Polyhedron,155 (2018), 232-253.
11-Butova, V.V., Polyakov, V.A., Budnyk, A.P., Aboraia, A.M., Bulanova, E.A., Guda, A.A., Reshetnikova, E.A., Podkovyrina, Y.S., Lamberti, C., Soldatov, A.V. Zn/Co ZIF family: MW synthesis, characterization, and stability upon halogen sorption, Polyhedron,154(2018), 457-464.

External Resource: https://www.xray.cz/iucrp/P_695

ID: 492 / Poster - 55 XAFS: 8
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, Advanced methods for analysis of XAFS and crystallographic data
Keywords: Valence tautomerism, spatial mapping, cobalt complexes, X-ray diffraction, X-ray absorption

Mapping the thermo-induced valence tautomerism in Cobalt dioxolane single crystals

Ludmila Leroy¹, Lucas Pimenta¹, Leonardo Calazans¹, Marcos Ribeiro², Frederico Lima³, Simone Alexandre¹, David Shultz⁴, Majed Chergui⁵, Carlos Pinheiro¹

¹Physics department, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, MG - Brazil; ²Chemistry department, Universidade Federal do Espírito Santo, Espírito Santo, ES - Brazil; ³European XFEL, Holzkoppel 4, 22869 Schenefeld, Germany; ⁴Department of Chemistry, North Carolina State University, Raleigh, NC 27695‐8204, USA; ⁵Laboratoire de Spectroscopie Ultrarapide, ISIC-FSB-BSP, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Bibliography
Samara, Y. N., Brennan, H. M., McCarthy, L., Bollard, M. T., Laspina, D., Wlodek, J. M., ... Soares, A. S., Leroy, L* (2018). Using sound pulses to solve the crystal-harvesting bottleneck. Acta Crystallographica Section D: Structural Biology, 74(10), 986-999.

Leroy, L., Barbosa, J. A. R. G., de Prat‐Gay, G., Polikarpov, I., & Pinheiro, C. B. (2020). The structure of the extended E2 DNA‐binding domain of the bovine papillomavirus‐1. Proteins: Structure, Function, and Bioinformatics, 88(1), 106-112.

External Resource: https://www.xray.cz/iucrp/P_700

Conference Agenda