X-ray absorption spectroscopy
X-ray absorption spectroscopy

X-ray absorption spectroscopy


Спектроскопия рентгеновского поглощения (X-ray absorption fine structure - XAFS) является мощным методом для изучения структуры материалов, как правило основанным на применении синхротронного излучения. Метод позволяет определять физические и химические свойства материала на наноуровне. Будучи элементно избирательным XAFS позволяет определить локальную атомную и электронную структуру вокруг поглощающего атома. Метод применяется к образцам в твердом, жидком и даже газообразном агрегатных состояниях. В отличии от рентгеновской дифракции, XAFS можно применять к материалам, не имеющим дальнего порядка, таким как наноматериалы, молекулы, белки и ферменты, и другие. Спектр условно разделяется на дальнюю и ближнюю области: EXAFS и XANES. EXAFS позволяет получить функцию радиального распределения, из которой определяются координационные числа и расстояния. В то же время XANES чувствителен к углам связей и степени окисления элементов.

Наша группа имеет долгий опыт экспериментальных исследований и теоретического анализа в области спектроскопии рентгеновского поглощения. Члены нашего коллектива проводят множество экспериментов на ведущих мировых синхротронных источниках, среди которых ESRF и Soleil (Франция), DORIS, ANKA, DESY и BESSY (Германия), SLS (Швейцария), MAX-IV (Швеция), Курчатовский институт (Россия). Более того, в нашей лаборатории имеется уникальный спектрометр рентгеновского поглощения производства Rigaku (Япония), не имеющий аналогов в России и Европе.

Для интерпретации спектров EXAFS мы используем стандартный Фурье-анализ (программы Artemis и Wiper). Анализ спектров XANES и их теоретическое моделирования является сложной задачей, поскольку не сегодняшний день не сформировано единого и однозначного подхода в этой области, в которой традиционно работает наша группа. В нашей лаборатории был предложен подход многомерной параметрической интерполяции заложенный в программный код FitIt, который позволяет проводить подгонку экспериментальных спектров XANES [1,2]. В 2015 году нами был модифицирован популярный код для расчета спектров рентгеновского поглощения FDMNES. Алгоритмы, предложенные нашей группой, позволили существенно снизить ресурсоемкость кода и ускорить процедуру расчета до 40 раз [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

По направлению работают



Исследования ведутся в сотрудичестве с


9 9 9 9





Публикации по направлению


Всего отобрано 42 публикаций с суммарным значением Impact-factor = 119.091

1. A.L. Bugaev, A.A. Skorynina, L. Braglia, K.A. Lomachenko, A.A. Guda, A. Lazzarini, S. Bordiga, U. Olsbye, K.P. Lillerud, A.V. Soldatov, C. Lamberti "Evolution of Pt and Pd species in functionalized UiO-67 metal-organic frameworks" Catalysis Today 2019 336 33-39 (Impact-factor: 4.888) DOI: 10.1016/j.cattod.2019.03.054  

2. A. L. Bugaev, A. A. Guda, I. A. Pankin, E. Groppo, R. Pellegrini, A. Longo, A. V. Soldatov, C. Lamberti "The role of palladium carbides in the catalytic hydrogenation of ethylene over supported palladium nanoparticles" Catalysis Today 2019 336 40-44 (Impact-factor: 4.888) DOI: 10.1016/j.cattod.2019.02.068  

3. Guda, A. A.; Guda, S. A.; Lomachenko, K. A.; Soldatov, M. A.; Pankin, I. A.; Soldatov, A. V.; Braglia, L.; Bugaev, A. L.; Martini, A.; Signorile, M.; Groppo, E.; Piovano, A.; Borfecchia, E.; Lamberti, C. "Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches" Catalysis Today 2019 336 3-21 (Impact-factor: 4.888) DOI: 10.1016/j.cattod.2018.10.071

4. T. Lastovina, A. Budnyk, Y. Pimonova, A. Bugaev, V. Dmitriev "Thermally-induced arrangement of cobalt and iron in the ZIF-derived Fe,Co,Zn-N/C catalysts for the oxygen reduction reaction" International Journal of Hydrogen Energy 2019 (Impact-factor: 4.084) DOI: 10.1016/j.ijhydene.2019.07.022

5. A. A. Kuzharov, A. A. Milov, Yu. S. Gerasina, I. Yu. Neverova, M. S. Lipkin,V. M. Lipkin, A. S. Kolomiitsev, A. A. Fedotov, M. A. Soldatov, and A. V. Soldatov "The Influence of Stabilizer on the Formation and Tribotechnical Properties of Cu Nanoparticles" Protection of Metals and Physical Chemistry of Surfaces 2019 55 (2) 283–287 (Impact-factor: 0.681) DOI: 10.1134/S2070205119020151    

6. A.L. Bugaev, A.A. Skorynina, E.G. Kamyshova, K.A. Lomachenko, A.A. Guda, A.V. Soldatov, C. 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 2019 25 104280 DOI: 10.1016/j.dib.2019.104280

7. A. L. Bugaev, A. A. Guda, I. A. Pankin, E. Groppo, R. Pellegrini, A. Longo, A. V. Soldatov, C. Lamberti "Operando X-ray absorption spectra and mass spectrometry data during hydrogenation of ethylene over palladium nanoparticles" Data in Brief 2019 24 103954 DOI: 10.1016/j.dib.2019.103954  

8. K. A. Lomachenko, J. Jacobsen, A. L. Bugaev, C. Atzori, F. Bonino, S. Bordiga, N. Stock, and C. Lamberti "Exact stoichiometry of Ce(x)Zr(6-x) cornerstones in mixedmetal UiO-66 MOFs revealed by EXAFS spectroscopy" Journal of the American Chemical Society 2018 140 (50) 17379-17383 (Impact-factor: 14.357) DOI: 10.1021/jacs.8b10343  

9. 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  

10. D.A. Guk, O.O. Krasnovskaya, N.S. Dashkova, D.A. Skvortsov, M.P. Rubtsova, V.P. Dyadchenko, E.S. Yudina, M.A. Kosarev, A.V. Soldatov, V.V. Shapovalov, A.S. Semkina, K.Y. Vlasova, V.I. Pergushov, R.R. Shafikov, A.A. Andreeva, M.Ya. Melnikov, N.V. Zyk, A.G. Majouga, E.K. Beloglazkina "New ferrocene-based 2-thio-imidazol-4-ones and their copper complexes. Synthesis and cytotoxicity" Dalton Transactions 2018 47 (48) 17357-17366 (Impact-factor: 4.099) DOI: 10.1039/c8dt03164a

11. 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  

12. 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  

13. Svetlana Suchkova, Conor Hogan, Friedhelm Bechstedt, Eugen Speiser, and Norbert Esser "Selective adsorption of toluene-3,4-dithiol on Si(553)-Au surfaces" Physical Review 2018 97 045417 (Impact-factor: 3.736) DOI: 10.1103/PhysRevB.97.045417

14. 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  

15. 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  

16. 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  

17. 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  

18. A.A. Skorynina, A.A. Tereshchenko, O.A. Usoltsev, A.L. Bugaev, K.A. Lomachenko, A.A. Guda, E. Groppo, R. Pellegrini, C. Lamberti, A.V. Soldatov "Time-dependent carbide phase formation in palladium nanoparticles" Radiation Physics and Chemistry 2018 in press (Impact-factor: 1.984) DOI: 10.1016/j.radphyschem.2018.11.033  

19. V.V.Shapovalov, A.A.Guda, N.V.Kosova, S.P.Kubrin, O.A.Podgornova, A.Aboraia, C.Lamberti, A.V.Soldatov "Laboratory operando Fe and Mn K-edges XANES and Mössbauer studies of the LiFe0.5Mn0.5PO4 cathode material" Radiation Physics and Chemistry 2018 (Impact-factor: 1.435) DOI: 10.1016/j.radphyschem.2018.11.019  

20. Yu. S. Podkovyrina, M. A. Kremennaya, M. A. Soldatov, A. V. Soldatov "Influence of Local Atomic and Electronic Structures of Magnetite on Subtle Effects in HERFD-XANES Spectra" Journal of Structural Chemistry 2018 59 (6) 1362–1367 (Impact-factor: 0.521) DOI: 10.1134/S002247661806015X    

21. 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  

22. 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  

23. 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  

24. 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

25. 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  

26. 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  

27. 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 DOI: 10.1016/B978-0-12-805090-3.00007-3

28. 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    

29. 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    

30. 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    

31. 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    

32. 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    

33. 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    

34. S. A. Guda, A. 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 "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    

35. A.L. Bugaev, A.A. Guda, K.A. Lomachenko, L.A. Bugaev, A.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    

36. 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    

37. F. Giordanino, E. Borfecchia, K.A. Lomachenko, A. Lazzarini, G. Agostini, E. Gallo, A.V. Soldatov, P. Beato, S. Bordiga, and C. Lamberti "Interaction of NH3 with Cu-SSZ-13 Catalyst: A Complementary FTIR, XANES, and XES Study" The Journal of Physical Chemistry Letters 2014 5 (9) 1552-1559 (Impact-factor: 6.59) DOI: 10.1021/jz500241m    

38. A.L. Bugaev, A.A. Guda, K.A. Lomachenko, V.V. Srabionyan, L.A. Bugaev, A.V. Soldatov, C. Lamberti, V.P. Dmitriev, J.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    

39. 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    

40. 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    

41. 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    

42. 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