chemicallytechFine Chemical TechnologiesТонкие химические технологии2410-65932686-7575MIREA – Russian Technological University (RTU MIREA).chemicallytech-842Research ArticleCHEMISTRY AND TECHNOLOGY OF INORGANIC MATERIALSХИМИЯ И ТЕХНОЛОГИЯ НЕОРГАНИЧЕСКИХ МАТЕРИАЛОВTheoretical study of theТеоретическое исследование активационных барьеров элементарных реакций ступенчатого дегидрирования молекул комплексных алюмо-гидридов легких металловМихайлинА. А.MikhaylinA. A.
кафедра Физической химии им. Я. К. Сыркина, аспирант
nmklimenko@mitht.ruКлименкоН. М.KlimenkoN. M.
кафедра Физической химии им. Я. К. Сыркина, ведущий научный сотрудник
noemail@neicon.ruЧаркинО. П.CharkinO. P.
главный научный сотрудник
charkin@icp.ac.ruМИТХТ им. М.В. Ломоносова, 119571, Москва, пр-т Вернадского, д. 86РоссияM.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Russian FederationИнститут проблем химической физики РАНRussian Federation201128062011637781Copyright © Mikhaylin A.A., Klimenko N.M., Charkin O.P., 20112011Михайлин А.А., Клименко Н.М., Чаркин О.П.Mikhaylin A.A., Klimenko N.M., Charkin O.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.finechem-mirea.ru/jour/article/view/842B3LYPCCSD(T)поверхность потенциальной энергииалюмогидридыдегидрированиеводородное топливоводородная энергетика.B3LYPCCSD(T)potential energy surfaceshydroaluminatesdehydrationhydrogen fuelhydrogen energetics.ReferencesAldridge S., Downs A.J. Hydrides of the main-group metals: New variations on an old theme // Chem Rev. 2001. V. 101. P. 3305−3365.Aldridge S., Downs A.J. Hydrides of the main-group metals: New variations on an old theme // Chem Rev. 2001. V. 101. P. 3305−3365.Grochala W., Edwards P. Hydrides of the chemical elements for the storage and production of hydrogen // Chem. Rev. 2004. V. 104. P.1283−1315.Grochala W., Edwards P. Hydrides of the chemical elements for the storage and production of hydrogen // Chem. Rev. 2004. V. 104. P.1283−1315.Orimo S., Nakamori Y., Eliseo J.R., Zuttel A., Jensen C.M. Complex hydrides for hydrogen storage // Chem. Rev. 2007. V. 107. P. 4111-4132.Orimo S., Nakamori Y., Eliseo J.R., Zuttel A., Jensen C.M. Complex hydrides for hydrogen storage // Chem. Rev. 2007. V. 107. P. 4111-4132.Brinks H.W., Hauback D.C. Crystal structure and thermodynamic stability of the lithium alanates LiAlH4 and Li3AlH6 // J. Alloy Compd. 2003. V. 354. P. 143-147.Brinks H.W., Hauback D.C. Crystal structure and thermodynamic stability of the lithium alanates LiAlH4 and Li3AlH6 // J. Alloy Compd. 2003. V. 354. P. 143-147.Wang P., Kang X.-D., Cheng H.-M. Exploration of the nature of active Ti species in metallic Ti-doped NaAlH4 // J. Phys. Chem. B. 2005. V. 109. P. 20131-20136.Wang P., Kang X.-D., Cheng H.-M. Exploration of the nature of active Ti species in metallic Ti-doped NaAlH4 // J. Phys. Chem. B. 2005. V. 109. P. 20131-20136.Andrews L., Wang X. Infrared spectra of magnesium hydride molecules, complexes, and solid magnesium dihydride // J. Phys. Chem. A. 2004. V. 108. P. 11511-11520.Andrews L., Wang X. Infrared spectra of magnesium hydride molecules, complexes, and solid magnesium dihydride // J. Phys. Chem. A. 2004. V. 108. P. 11511-11520.Goebbert D.J., Hernandez H., Francisco J.S., Wenthold P.G. The binding energy and bonding in dialane // J. Am. Chem. Soc. 2005. V. 127. P. 11684-11689.Goebbert D.J., Hernandez H., Francisco J.S., Wenthold P.G. The binding energy and bonding in dialane // J. Am. Chem. Soc. 2005. V. 127. P. 11684-11689.Ascuitto E., Crespo A., Estrin D.A. Thermal and solvent effects on the coordination structure of LiAlH4: a computational study // Chem. Phys. Lett. 2002. V. 353. P. 178-184.Ascuitto E., Crespo A., Estrin D.A. Thermal and solvent effects on the coordination structure of LiAlH4: a computational study // Chem. Phys. Lett. 2002. V. 353. P. 178-184.Vajeeston P., Ravindran P., Kjekshus A., Fjellvag H. Crystal structure of KAlH4 from first principle calculations // J. Alloys Compd. 2004. V. 363. P. L7-11.Vajeeston P., Ravindran P., Kjekshus A., Fjellvag H. Crystal structure of KAlH4 from first principle calculations // J. Alloys Compd. 2004. V. 363. P. L7-11.Dompablo M.A.A., Ceder G. First principles investigations of complex hydrides AMH4 and A3MH6 (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems // J. Alloys Compd. 2004. V. 364. P. 6-12.Dompablo M.A.A., Ceder G. First principles investigations of complex hydrides AMH4 and A3MH6 (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems // J. Alloys Compd. 2004. V. 364. P. 6-12.Kang J.K.J., Lee Y., Muller R., Goddard W.A. Hydrogen storage in LiALH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics // J. Chem. Phys. 2004. V. 121. P. 10623-10633.Kang J.K.J., Lee Y., Muller R., Goddard W.A. Hydrogen storage in LiALH4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics // J. Chem. Phys. 2004. V. 121. P. 10623-10633.Shen M., Liang C., Schaefer H.F. The tetramer of borane and its heavier valence-isoelectronic analogs: M4H12 with M = B, Al, and Ga // Chem. Phys. 1993. V. 171. P. 325-345.Shen M., Liang C., Schaefer H.F. The tetramer of borane and its heavier valence-isoelectronic analogs: M4H12 with M = B, Al, and Ga // Chem. Phys. 1993. V. 171. P. 325-345.Becke A.D. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. 1993. V. 98. P. 5648-5652.Becke A.D. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. 1993. V. 98. P. 5648-5652.Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Phys. Rev. 1988. V. B37. P. 785-789.Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Phys. Rev. 1988. V. B37. P. 785-789.Shavitt I., Bartlett R.J. Many-body methods in chemistry and physics: MBPT and coupled-cluster theory. - Cambridge: Cambridge University Press, 2009. 552 p.Shavitt I., Bartlett R.J. Many-body methods in chemistry and physics: MBPT and coupled-cluster theory. - Cambridge: Cambridge University Press, 2009. 552 p.Чаркин О.П., Боженко К.В., Болдырев А.И. Перераспределение электронной плотности и безбарьерные пути простейших реакций присоединения // Журн. неорган. химии. 1979. Т. 24. № 3. С. 588-593.Чаркин О.П., Боженко К.В., Болдырев А.И. Перераспределение электронной плотности и безбарьерные пути простейших реакций присоединения // Журн. неорган. химии. 1979. Т. 24. № 3. С. 588-593.Чаркин О.П. Стабильность и структура газообразных неорганических молекул, радикалов и ионов. Гл. 4. - М.: Наука, 1980. 278 с.Чаркин О.П. Стабильность и структура газообразных неорганических молекул, радикалов и ионов. Гл. 4. - М.: Наука, 1980. 278 с.Gaussian 03, Revision C.01 / M.J. Frisch, G.W. Trucks, H.B. Schlegel [et al.]. - Wallingford CT: Gaussian, Inc., 2004.Gaussian 03, Revision C.01 / M.J. Frisch, G.W. Trucks, H.B. Schlegel [et al.]. - Wallingford CT: Gaussian, Inc., 2004.Soloveichik G., Jae-Hyuk H., Peter W., Yan Gao Stephens, Andrus M., Rijssenbeek J., Zhao J.-C. Ammine magnesium borohydride complex as a new material for hydrogen storage: Structure and properties of Mg(BH4)2∙2NH3 // J. Inorg. Chem. 2008. V. 47. P. 4290-4298.Soloveichik G., Jae-Hyuk H., Peter W., Yan Gao Stephens, Andrus M., Rijssenbeek J., Zhao J.-C. Ammine magnesium borohydride complex as a new material for hydrogen storage: Structure and properties of Mg(BH4)2∙2NH3 // J. Inorg. Chem. 2008. V. 47. P. 4290-4298.Bogdanovic B., Schwickardi M. Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials // J. Alloys Compd. 1997. V. 253. P. 1-9.Bogdanovic B., Schwickardi M. Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials // J. Alloys Compd. 1997. V. 253. P. 1-9.Bogdanovic B., Brand R.A., Marjanovic A., Schwickardi M. Metal doped sodium aluminum hydrides as potential new hydrogen storage materials // J. Alloys Compd. 2000. V. 302. P. 36-58.Bogdanovic B., Brand R.A., Marjanovic A., Schwickardi M. Metal doped sodium aluminum hydrides as potential new hydrogen storage materials // J. Alloys Compd. 2000. V. 302. P. 36-58.Bogdanovic B., Schwickardi M. Ti-doped NaAlH4 as a hydrogen-storage material - preparation by Ti-catalyzed hydrogenation of aluminum powder in conjunction with sodium hydride // Appl. Phys. A. 2001. V. 72. P. 221-223.Bogdanovic B., Schwickardi M. Ti-doped NaAlH4 as a hydrogen-storage material - preparation by Ti-catalyzed hydrogenation of aluminum powder in conjunction with sodium hydride // Appl. Phys. A. 2001. V. 72. P. 221-223.Bogdanovic B., Felderhoff M., Kaskel S., Pommerin A., Schlichte K., Schuth F. Improved hydrogen storage properties of Ti-doped sodium alanate using nanoparticular titanium doping agents // Adv. Mater. 2003. V. 15. P. 1012-1015.Bogdanovic B., Felderhoff M., Kaskel S., Pommerin A., Schlichte K., Schuth F. Improved hydrogen storage properties of Ti-doped sodium alanate using nanoparticular titanium doping agents // Adv. Mater. 2003. V. 15. P. 1012-1015.Bogdanovic B., Felderhoff M., Pommerin A., Schuth F., Spielkamp N. Advanced hydrogen storage materials based on Sc, Ce and Pr doped NaAlH4 // Adv.Mater. 2006. V. 18. P. 1198-1201.Bogdanovic B., Felderhoff M., Pommerin A., Schuth F., Spielkamp N. Advanced hydrogen storage materials based on Sc, Ce and Pr doped NaAlH4 // Adv.Mater. 2006. V. 18. P. 1198-1201.Кочнев В.К., Чаркин О.П., Клименко Н.М. Теоретическое исследование активационных барьеров элементарных реакций гидрирования алюминидных кластеров X@Al12 и X@Al-12 с допантами Х = Al, Si, Ge // Журн. неорган. химии. 2009. Т. 54. С. 1175-1187.Кочнев В.К., Чаркин О.П., Клименко Н.М. Теоретическое исследование активационных барьеров элементарных реакций гидрирования алюминидных кластеров X@Al12 и X@Al-12 с допантами Х = Al, Si, Ge // Журн. неорган. химии. 2009. Т. 54. С. 1175-1187.
The authors declare that there are no conflicts of interest present.