X-ray absorption spectroscopy

X-ray absorption spectroscopy


X-ray absorption fine structure (XAFS) is a powerful spectroscopic technique that generally requires application of synchrotron X-ray radiation. It provides information on the physical and chemical properties of matter at the atomic scale. XAFS is an element-specific technique which allows to selectively probe the local structure around the absorbing atom. XAFS can be applied to the materials in both solid, liquid and even gas phase. Unlike X-ray diffraction, the method does not require long range order in the samples and can be used to study the structure of nanomaterials, small molecules, enzymes and proteins, and many others. The extended X-ray absorption fine structure (EXAFS) provides the radial distribution function, so interatomic distances and coordination numbers can be extracted. At the same time X-ray absorption near-edge structure (XANES) is also sensitive to the oxidation state and bond angles. 

Our group has a wide experience in experimental applications and theoretical analysis of X-ray absorption data. The members of our team have performed a great number of experiments at the world leading synchrotron radiation sources, such as ESRF and Soleil (France), DORIS, ANKA, DESY and BESSY (Germany), SLS (Switzerland), MAX-IV (Sweden), Kurchatov Institute (Russia). Moreover, we have a laboratory X-ray absorption spectrometer manufactured by Rigaku, which has no analogues in Russia and Europe. 

For theoretical analysis of EXAFS we are using standard Fourier-analysis (software: Artemis, Wiper). The analysis of XANES and theoretical calculation of spectra is a complicated field, in which our group have long traditions. In particular, We have developed a FitIt code which allows to perform the fitting of experimental spectra using multidimensional interpolation approach [1,2]. Recently, we made a significant improvement in the computational performance (up to 40 times speedup!) of the famous FDMNES code for XANES calculation [3].

[1] G. Smolentsev, A. Soldatov. Quantitative local structure refinement from XANES: multidimensional interpolation approach. Journal of Synchrotron Radiation 2006, 13, 19-29 
[2] G. Smolentsev and A.V. Soldatov. FitIt: new software to extract structural information on the basis of XANES fitting" Computational. Matterial Science 2007, 39, 569–574
[3] S. Guda et al. Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal−Ligand Intersystem Crossing Transients. Journal of Chemical Theory and Computation 2015, 11, 4512−4521

This project is succesfull thanks to these guys



Who worked in close collaboration with


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Some publications


This list contains 28 publications with total Impact-Factor of 66.94

1. A.L. Bugaev, O.A. Usoltsev, A.A. Guda, K.A. Lomachenko, I.A. Pankin, Yu.V. Rusalev, H. Emerich, E. Groppo, R. Pellegrini, A.V. Soldatov, J.A. van Bokhoven, C. Lamberti "Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles" The Journal of Physical Chemistry C 2018 122 (22) 12029–12037 (Impact-factor: 4.536) DOI: 10.1021/acs.jpcc.7b11473

2. M. Heinz, V. V. Srabionyan, L. A. Avakyan, A. L. Bugaev, A. V. Skidanenko, V. V. Pryadchenko, J. Ihlemann, J. Meinertz, C. Patzig, M. Dubiel, L. A. Bugaev "Formation and implantation of gold nanoparticles by ArF-excimer laser irradiation of gold-coated float glass" Journal of Alloys and Compounds 2018 736 152-162 (Impact-factor: 3.779) DOI: 10.1016/j.jallcom.2017.11.122

3. I.A. Pankin, A.A. Guda, N.A. Tumanov, Ya. Filinchuk, K.A. Lomachenko, A.L. Bugaev, S.A. Guda, V.V. Shapovalov, C. Lamberti, A.V. Soldatov "Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2" Journal of Alloys and Compounds 2018 735 277-284 (Impact-factor: 3.779) DOI: 10.1016/j.jallcom.2017.11.062  

4. A.L. Bugaev, O.A. Usoltsev, A. Lazzarini, K.A. Lomachenko, A.A. Guda, R. Pellegrini, M. Carosso, J. Vitillo, E. Groppo, J. van Bokhoven, A.V. Soldatov and C. Lamberti "Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorption" Faraday Discussions 2018 208 187-205 (Impact-factor: 3.427) DOI: 10.1039/C7FD00211D

5. A.L. Bugaev, A.A. Guda, K.A. Lomachenko, E.G. 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 "Operando study of palladium nanoparticles inside UiO-67 MOF for catalytic hydrogenation of hydrocarbons" Faraday Discussions 2018 208 287-306 (Impact-factor: 3.427) DOI: 10.1039/C7FD00224F  

6. S. Smolders, K.A. Lomachenko, B. Bueken, A. Struyf, A.L. Bugaev, C. Atzori, N. Stock, C. Lamberti, M. B.J. Roeffaers, D. De Vos "Unravelling the redox-catalytic behavior of Ce4+-MOFs: a XAS study" ChemPhysChem 2018 19 (4) 373-378 (Impact-factor: 3.138) DOI: 10.1002/cphc.201700967  

7. A.A. Guda, A.L. Bugaev, R. Kopelent, L. Braglia, A.V. Soldatov, M. Nachtegaal, O.V. Safonova, G. Smolentsev "Fluorescence-detected XAS with sub-second time resolution reveals new details about the redox activity of Pt/CeO2 catalyst" Journal of Synchrotron Radiation 2018 25 989-997 (Impact-factor: 3.011) DOI: 10.1107/S1600577518005325  

8. A.L. Bugaev, A.A. Guda, K.A. Lomachenko, V.V. Shapovalov, A. Lazzarini, J.G. Vitillo, L.A. Bugaev, E. Groppo, R. Pellegrini, A.V. Soldatov, J.A. van Bokhoven, C. Lamberti "Core-shell structure of palladium hydride nanoparticles revealed by combined X-ray absorption spectroscopy and X-ray diffraction" Journal of Physical Chemistry C 2017 121 (33) 18202–18213 (Journal Cover) (Impact-factor: 4.536) DOI: 10.1021/acs.jpcc.7b04152  

9. L. Braglia, E. Borfecchia, L. Maddalena, S. Øien, K. A. Lomachenko, A. L. Bugaev, S. Bordiga, A. V. Soldatov, K. P. Lillerud, C. Lamberti "Exploring structure and reactivity of Cu sites in functionalized UiO-67 MOFs" Catalysis Today 2017 283 (1) 89–103 (Impact-factor: 4.312) DOI: 10.1016/j.cattod.2016.02.039  

10. A.L. Bugaev, A.A. Guda, A. Lazzarini, K.A. Lomachenko, E. Groppo, R. Pellegrini, A. Piovano, H. Emerich, A.V. Soldatov, L.A. Bugaev, V.P. Dmitriev, J.A. van Bokhoven, C. Lamberti "In Situ Formation of Hydrides and Carbides in Palladium Catalyst: When XANES is better than EXAFS and XRD" Catalysis Today 2017 283 (1) 119–126 (Impact-factor: 4.312) DOI: 10.1016/j.cattod.2016.02.065  

11. L. Braglia, E. Borfecchia, A. Martini, A. L. Bugaev, A. V. Soldatov, S. Øien-Ødegaard, B. T. Lønstad-Bleken, U. Olsbye, K. P. Lillerud, K. A. Lomachenko, G. Agostini, M. Manzoli and C. Lamberti "The duality of UiO-67-Pt MOFs: connecting treatment conditions and encapsulated Pt species by operando XAS" Physical Chemistry Chemical Physics 2017 19 27489-27507 (Impact-factor: 4.123) DOI: 10.1039/C7CP05185A

12. L. Braglia, E. Borfecchia, K. A. Lomachenko, A. L. Bugaev, A. A. Guda, A. V. Soldatov, B. T. Lønstad Bleken, S. Øien, U. Olsbye, K. P. Lillerud, S. Bordiga, G. Agostini, M. Manzoli, C. Lamberti "Tuning Pt and Cu sites population inside functionalized UiO-67 MOF by controlling activation conditions" Faraday Discuss 2017 201 277-298 (Impact-factor: 3.544) DOI: 10.1039/C7FD00024C  

13. M.V. Kirichkov, A.A. Guda, A.P. Budnyk, T.A. Lastovina, A.L. Bugaev, V.V. Shapovalov, Yu.V. Rusalev, A.V. Chernyshev, A.V. Soldatov "In situ analysis of the formation steps of gold nanoparticles by oleylamine reduction" Journal of Structural Chemistry 2017 58 (7) 1403–1410 (Impact-factor: 0.472) DOI: 10.1134/S0022476617070186  

14. E. Borfecchia, L. Mino, E. Groppo, S. Bordiga, A. L. Bugaev, A. Budnyk, K. A. Lomachenko, A. A. Guda, M. A. Soldatov, A. V. Soldatov, C. Lamberti "Spectroscopic methods in catalysis and their application in well-defined nanocatalysts" Morphological, Compositional, and Shape Control of Materials for Catalysis”, (M. Cargnello, P. Fornasiero Eds), Elsevier, Stud. Surf. Sci. Catal. 2017 177 221-284 (Impact-factor: 0) DOI: 10.1016/B978-0-12-805090-3.00007-3

15. M. Heinz, V. V. Srabionyan, A. L. Bugaev, V. V. Pryadchenko, E. V. Ishenko, L. A. Avakyan, Y. V. Zubavichus, J. Ihlemann, J. Meinertz, E. Pippel, M. Dubiel, L. A. Bugaev "Formation of silver nanoparticles in silicate glass using excimer laser radiation: Structural characterization by HRTEM, XRD, EXAFS and optical absorption spectra" Journal of Alloys and Compounds 2016 681 (5) 307–315 (Impact-factor: 2.999) DOI: 10.1016/j.jallcom.2016.04.214    

16. L. Braglia, A. L. Bugaev, K. A. Lomachenko, A. V. Soldatov, C. Lamberti and A. A. Guda "Investigation of oxygen vacancies in CeO2/Pt system with synchrotron light techniques" Journal of Physics: Conference Series 2016 712 (1) 012064 DOI: 10.1088/1742-6596/712/1/012064    

17. L. A. Bugaev, V. V. Srabionyan, V. V. Pryadchenko, A. L. Bugaev, L. A. Avakyan, S. V. Belenov and V. E. Guterman "Atomic structure of PtCu nanoparticles in PtCu/C catalysts prepared by simultaneous and sequential deposition of components on carbon support" Journal of Physics: Conference Series 2016 712 (1) 012048 DOI: 10.1088/1742-6596/712/1/012048    

18. A. L. Bugaev, A. A. Guda, K. A. Lomachenko, A. Lazzarini, V. V. Srabionyan, J. G. Vitillo, A. Piovano, E. Groppo, L. A. Bugaev, A. V. Soldatov, V. P. Dmitriev, R. Pellegrini, J. A. van Bokhoven and C. Lamberti "Hydride phase formation in carbon supported palladium hydride nanoparticles by in situ EXAFS and XRD" Journal of Physics: Conference Series 2016 712 (1) 012032 DOI: 10.1088/1742-6596/712/1/012032    

19. A. L. Bugaev, A. A. Guda, O. M. Yefanov, U. Lorenz, A. V. Soldatov and I. A. Vartanyants "X-ray Absorption Spectroscopy and Coherent X-ray Diffraction Imaging for Time-Resolved Investigation of the Biological Complexes: Computer Modelling towards the XFEL Experiment" Journal of Physics: Conference Series 2016 712 (1) 012024 DOI: 10.1088/1742-6596/712/1/012024    

20. A. A. Guda, S. A. Guda, M. A. Soldatov, K. A. Lomachenko, A. L. Bugaev, C. Lamberti, W. Gawelda, C. Bressler, G. Smolentsev, A. V. Soldatov and Y. Joly "Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes" Journal of Physics: Conference Series 2016 712 (1) 012004 DOI: 10.1088/1742-6596/712/1/012004    

21. Sergey A. Guda, Alexander A. Guda, Mikhail A. Soldatov, Kirill A. Lomachenko, Aram L. Bugaev, Carlo Lamberti, Wojciech Gawelda, Christian Bressler, Grigory Smolentsev, Alexander V. Soldatov, and Yves Joly "Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal−Ligand Intersystem Crossing Transients" Journal of Chemical Theory and Computation 2015 11 (9) 4512−4521 (Impact-factor: 5.389) DOI: 10.1021/acs.jctc.5b00327    

22. Aram L. Bugaev, Alexander A. Guda, Kirill A. Lomachenko, Lusegen A. Bugaev, Alexander V. Soldatov "Pd hydride and carbide studied by means of Pd K-edge X-ray absorption near-edge structure analysis" Bulletin of the Russian Academy of Sciences. Physics 2015 79 (9) 1180-1185 (Impact-factor: 0.313) DOI: 10.3103/s1062873815010098    

23. Alexander A. Guda, Ilya A. Pankin, Aram L. Bugaev, Kirill A. Lomachenko, Sergey A. Guda, Vladimir P. Dmitriev, Alexander V. Soldatov "X-ray absorption spectroscopy determination of the products of manganese borohydride decomposition upon heating" Bulletin of the Russian Academy of Sciences. Physics 2015 79 (1) 139-143 (Impact-factor: 0.313) DOI: 10.3103/S1062873815010153    

24. Aram L. Bugaev, Alexander A. Guda, Kirill A. Lomachenko, Vasiliy V. Srabionyan, Lusegen A. Bugaev, Alexander V. Soldatov, Carlo Lamberti, Vladimir P. Dmitriev, Jeroen A. van Bokhoven "Temperature- and Pressure-Dependent Hydrogen Concentration in Supported PdH x Nanoparticles by Pd K-Edge X-ray Absorption Spectroscopy" The Journal of Physical Chemistry C 2014 118 (19) 10416-10423 (Impact-factor: 4.772) DOI: 10.1021/jp500734p    

25. Vasiliy V. Srabionyan, Aram L. Bugaev, Vasiliy V. Pryadchenko, Leon A. Avakyan, Jeroen A. van Bokhoven, Lusegen A. Bugaev "EXAFS study of size dependence of atomic structure in palladium nanoparticles" Journal of Physics and Chemistry of Solids 2014 75 (4) 470-476 (Impact-factor: 1.517) DOI: 10.1016/j.jpcs.2013.12.012    

26. Vasiliy V. Srabionyan, Aram L. Bugaev, Vasiliy V. Pryadchenko, Alexander V. Makhiboroda, Elizaveta B. Rusakova, Leon A. Avakyan, Reinhard Schneider, Manfred Dubiel, Lusegen A. Bugaev "EXAFS study of changes in atomic structure of silver nanoparticles in soda-lime glass caused by annealing" Journal of Non-Crystalline Solids 2013 382 24–31 (Impact-factor: 1.766) DOI: 10.1016/j.jnoncrysol.2013.09.025    

27. Aram L. Bugaev, Vasiliy V. Srabionyan, Alexander V. Soldatov, Lusegen A. Bugaev, Jeroen A. van Bokhoven "The role of hydrogen in formation of Pd XANES in Pd-nanoparticles" Journal of Physics: Conference Series 2013 430 (1) 012028 DOI: 10.1088/1742-6596/430/1/012028    

28. Lusegen A. Bugaev, Leon A. Avakyan, Vasiliy V. Srabionyan, Aram L. Bugaev "Resolution of interatomic distances in the study of local atomic structure distortions by energy-restricted x-ray absorption spectra" Physical Review B 2010 82 (6) 064204 (Impact-factor: 3.475) DOI: 10.1103/PhysRevB.82.064204