Design of nanostructured materials for alternative energy and biomedical applications

Research Directions

Chemical design, computer modeling and systematic study of ion transport processes in solid ionic conductors in crystalline and nanostructured states. Synthesis and characterization of new solid electrolytes with a given charge carrier using modern experimental methods (impedance spectroscopy, NMR, microscopy (SEM, TEM), thermochemistry methods, X-ray structural analysis, optical spectroscopy, etc.) in systems based on inorganic halides and metal oxides.

1. Development of mechanochemical synthesis methods for the creation of a new generation of highly conductive solid electrolytes based on inorganic fluorides with different types of crystal structure.

2. Development of methods for the synthesis and design of nanostructured solid electrolytes with lithium-ion conductivity in systems based on a wide class of inorganic halides. Comprehensive study of the physicochemical properties of the obtained materials.

3. Development in the field of practical application of solid electrolytes with a given charge carrier as materials for alternative energy. In particular, in sensors, chemical current sources, fuel cells, etc.
4. Computer modeling of physicochemical properties of a wide range of new materials using modern methods of quantum chemistry and ab initio molecular dynamics. Calculations are made of dynamic (diffusion coefficients), mechanical, electronic, charge, spectral (NMR, IR, Raman), structural (optimal geometry, distribution functions) and thermodynamic properties. Calculations are made under various simulated conditions: vacuum, gas, liquid (solutions), disorder state (polymers, glasses, glass-ceramics), and crystalline solid. Materials of solid stateIonics are modeled as promising matrices for creating alternative energy devices (fluorine- and lithium-conducting solid electrolytes, zirconium and cerium oxides, proton-conducting polymers, hybrid photovoltaic materials with a perovskite structure).

Articles

• Melnikova N.A., Ji Q., Fei B., Glumov O. V., Murin I. V. Mechanochemical Synthesis of Fluorine-Conducting Solid Electrolytes Based on Tysonite and Fluorite Structures Russian Journal of General Chemistry 2024, Volume 94, Pages S28–S35DOI: 10.1134/S1070363224140044

• Ji Q., Melnikova N.A., Glumov O. V., Trefilov I. O., Eliseeva S. N., Murin I. V. Mechanochemical synthesis, microstructure and electrochemical properties of solid electrolytes with stabilized fluorite-type structure in the PbF2-SrF2-KF system for solid-state fluoride-ion batteries Ceramics International, 2023, Volume 49, Issue 11-A,  Pages 16901-16908DOI: 10.1016/j.ceramint.2023.02.051

• Mokrushin A.S. Fisenko N.A., Gorobtsov P.Y., Simonenko T.L., Glumov O.V., Melnikova N.A.,  Simonenko N.P., Bukunov K.A., Simonenko E.P., Sevastyanov V.G., Kuznetsov N.T. Pen plotter printing of ITO thin film as a highly CO sensitive component of a resistive gas sensor.Talanta 2021, Volume 221, Номерстатьи 121455DOI:10.1016/j.talanta.2020.121455

• Shablinskii A.P., Melnikova N.A.,  Vergasova L.P., Murin I.V., Filatov S.K.., Moskaleva S.V., Bubnova R.S.Thermal expansion, shear deformations and electrical conductivity of alluaudite-group minerals (badalovite and calciojohillerite) Physics and Chemistry of Minerals 2021, Volume 48, Issue 4,  Номерстатьи 14. DOI:10.1007/s00269-021-01135-9

• Simonenko T.L., Simonenko N.P., Gorobtsov P.Y., Vlasov I.S., Solovey V.R., Shelaev A.V., Simonenko E.P., Glumov O.V., Melnikova N.A.,  Kozodaev M.G., Markeev A.M., LizunovaA.A.Microplotter printing of planar solid electrolytes in the CeO2–Y2O3 system Journal of Colloid and Interface Science 2021, Volume 588, Pages 209–220DOI:10.1016/j.jcis.2020.12.052

• AV Petrov, Q Ji, IV Murin, AK Ivanov-Schitz. Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb0.78Sr0.19K0.03F1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice Crystallography Reports 2024, 69 (2), 220-225 DOI: 10.1134/S1063774524600145

• AV Petrov, AK Ivanov-Schitz, IV Murin.Enhanced oxygen mobility in undoped ZrO2‐CeO2 heterostructurePhysica status solidi (a) 2023 2200494, DOI: 10.1002/pssa.202200494

• AV Petrov, MS Salamatov, AK Ivanov-Schitz, IV Murin. Nanoscale Effects in PbF2–CdF2 Solid Solutions. Crystallography reports 2019, 64, 932-936, DOI: 10.1134/S106377451905016X

• AA Petrov, NA Melnikova, AV Petrov, OI Silyukov, IV Murin, IA Zvereva. Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln= La, Nd) ceramics. Ceramics International 2017, 43 (14), 10861-10865, DOI: 10.1016/j.ceramint.2017.05.117

• M Arsentev, A Missyul, AV Petrov, M Hammouri. TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural BehaviorThe Journal of Physical Chemistry C 2017, 121 (29), 15509-15515, DOI: 10.1021/acs.jpcc.7b01575

• IY Gotlib, AK Ivanov-Schitz, IV Murin, AV Petrov, RM Zakalyukin. Computer simulation of ionic transport in silver iodide within carbon nanotubes. SolidStateIonics2011, 188 (1), 6-14, DOI: 10.1016/j.ssi.2010.11.020

• Готлиб, И. Ю., Иванов-Шиц, А. К. &Мурин, И. В. КОМПЬЮТЕРНОЕМОДЕЛИРОВАНИЕСЛОЖНОЙГРАНИЦЫТВЕРДООКСИДНОГОТОПЛИВНОГОЭЛЕМЕНТА: ТРЕХСЛОЙНАЯГЕТЕРОСИСТЕМА Zr0.8Sc0.2O1.9|Ce0.9Gd0.1O1.95|Pr2CuO42022, КРИСТАЛЛОГРАФИЯ. 67, 6, стр. 949-955

• Tenevich, M. I.; Motaylo, E. S.; Khorev, V. A.; Shevchik, A. P.; Glumov, O. V.; Murin, I. V.; Popkov, V. I.Mechanical, thermophysical and electrochemical properties of dense BaCeO3 ceramics sintered from hydrazine-nitrate combustion products    2023 Ceramics International, 49 (19), 31087-31095. https://doi.org/10.1016/j.ceramint.2023.07.053             

• Ji, Q.; Melnikova, N. A.; Glumov, O. V.; Trefilov, I. O.; Eliseeva, S. N.; Murin, I. V.Mechanochemical synthesis, microstructure and electrochemical properties of solid electrolytes with stabilized fluorite-type structure in the PbF2-SrF2-KF system for solid-state fluoride-ion batteries2023 Ceramics International 2023, 49 (11), 16901-16908. https://doi.org/10.1016/j.ceramint.2023.02.051

• Petrov, А. V., Ji, Q. & Murin, I. V.Computer Simulation of Fluorine Ionic Mobility in β-PbF2 Crystal Doped with Strontium and Potassium Fluorides2022, Russian Journal of General Chemistry. 92, 12, стр. 2877-2879        

• Petrov, A.V., Salamatov, M.S., Ivanov-Schitz, A.K., Murin, I.V.Effect of shape Si3O6 clusters on fluoride diffusion in nanocomposites: computational evidence(2021) Ionics, 27 (3), pp. 1255-1260. DOI: 10.1007/s11581-020-03710-6

• Pentin, M.A., Kalinina, L.A., Kosheleva, E.V., Ushakova, Y.N., Murin, I.V.Research of Composite Materials BaSm2S4–ZrS2, CaY2S4–ZrS2(2021) Russian Journal of Electrochemistry, 57 (8), pp. 840-851. DOI: 10.1134/S1023193521070107

• Salamatov, M.S., Sokolov, I.A., Petrov, A.V., Murin, I.V.Modeling Ionic Transport and Manifestation of Mixed Alkali Effect in Glass and Glass-Forming Melts of Lithium and Sodium Niobium Phosphates (2020) Glass Physics and Chemistry, 46 (5), pp. 405-409. DOI: 10.1134/S1087659620050065

• Petrov, A.V., Semenov, K.N., Murin, I.V.Charges of Hydrogen Atoms in a Nanodiamond Modified with Proton-Donor Groups2020 Russian Journal of General Chemistry, 90 (5), pp. 927-928. DOI: 10.1134/S1070363220050308

• Gulina, L.B., Privalov, A.F., Weigler, M., Murin, I.V., Tolstoy, V., Vogel, M.Anomalously High Fluorine Mobility in Tysonite-Like LaF3:ScF3 Nanocrystals: NMR Diffusion Data 2020 Applied Magnetic Resonance, 51 (12), pp. 1691-1699. DOI: 10.1007/s00723-020-01247-5

• Simonenko, T.L., Simonenko, N.P., Mokrushin, A.S., Simonenko, E.P., Glumov, O.V., Mel'nikova, N.A., Murin, I.V., Kalinina, M.V., Shilova, O.A., Sevastyanov, V.G., Kuznetsov, N.T. Microstructural, electrophysical and gas-sensing properties of CeO2–Y2O3 thin films obtained by the sol-gel process2020 Ceramics International, 46 (1), pp. 121-131. DOI: 10.1016/j.ceramint.2019.08.241

• Kalinina, L.A., Ushakova, J.N., Pentin, M.A., Kosheleva, E.V., Murin, I.V.Optimization of the functional properties in solid-state sulfide materials with the sulfur ion conductivity2019 Journal of Physics: Conference Series, 1347 (1), статья № 012008 DOI: 10.1088/1742-6596/1347/1/012008

• Petrov, A.V., Salamatov, M.S., Ivanov-Schitz, A.K., Murin, I.V.Nanoscale Effects in PbF2–CdF2 Solid Solutions2019 Crystallography Reports, 64 (6), pp. 932-936. DOI: 10.1134/S106377451905016X

• Pentin, M.A., Ananchenko, B.A., Kalinina, L.A., Kosheleva, E.V., Ushakova, Y.N., Murin, I.V.Sulfide-Conducting Ionic Conductors with the CaFe2O4 and Yb3S4 Structure Doped with Zirconium Disulfide2019 Russian Journal of Electrochemistry, 55 (8), pp. 785-795. DOI: 10.1134/S1023193519080111

• Simonenko, T.L., Kalinina, M.V., Simonenko, N.P., Simonenko, E.P., Glumov, O.V., Mel'nikova, N.A., Murin, I.V., Shichalin, O.O., Papynov, E.K., Shilova, O.A., Sevastyanov, V.G., Kuznetsov, N.T.Synthesis of BaCe0.9-xZrxY0.1O3-Δnanopowders and the study of proton conductors fabricated on their basis by low-temperature spark plasma sintering2019 International Journal of Hydrogen Energy, 44 (36), pp. 20345-20354. DOI: 10.1016/j.ijhydene.2019.05.231

• Ivanov-Schitz, A.K., Gotlib, I.Y., Galin, M.Z., Mazo, G.N., Murin, I.V. Computer Simulation of Zr0.8Sc0.2O1.9/Ce0.9Gd0.1O1.95 Heterostructure2019 Crystallography Reports, 64 (3), pp. 407-412. DOI: 10.1134/S1063774519030118

• Petrov, A.V., Murin, I.V. Electronic Structure of SO 3 H Functional Groups and Proton Mobility in Nafion and Aquivion Ionomer Membranes2019 Russian Journal of General Chemistry, 89 (3), pp. 553-555. DOI: 10.1134/S1070363219030320

• Bodnar, V., Ganeev, A., Gubal, A., Solovyev, N., Glumov, O., Yakobson, V., Murin, I.Pulsed glow discharge enables direct mass spectrometric measurement of fluorine in crystal materials – Fluorine quantification and depth profiling in fluorine doped potassium titanyl phosphate2018 Spectrochimica Acta - Part B Atomic Spectroscopy, 145, pp. 20-28. DOI: 10.1016/j.sab.2018.04.002

Students create virtual worlds that convey the real properties of substances based on the atomic-molecular approach using modern theoretical and computational methods implemented on a supercomputer.

Thesis topics for students:

1. Mechanochemical synthesis and study of transport properties of fluorine-conducting solid electrolytes
2. Study of electrochemical characteristics of all-solid-state chemical current sources
3. Mechanochemical synthesis of solid electrolytes based on inorganic halides for solid-state lithium-ion batteries
4. Computer modeling of structural and dynamic properties of anion- and cation-conducting solid electrolytes using the molecular dynamics method.