Везде

RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules

You can
PII
10.31857/S0044457X23600457-1
DOI
10.31857/S0044457X23600457
Publication type
Status
Published
Authors
K. V. Bozhenko
  • Affiliation: Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
Volume/ Edition
Volume 68 / Issue number 10
Pages
1454-1461
Abstract
Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe2O2 and Fe2O4 clusters with diatomic H2 and O2 molecules in the gas phase have been performed by the density functional theory method in the generalized gradient approximation using the triple-zeta basis set. The trends in changes in the binding energy of H2 and O2 molecules with Fe2O2 and Fe2O4 clusters depending on the number of oxygen atoms have been found. It has been demonstrated that in two of the four reactions considered, the total spins of the initial reagents and final products do not coincide, that is, spin relaxation occurs. It has been concluded that nanoparticles based on Fe2O4 clusters can be used as sensors for detecting H2 and O2 molecules.
Keywords
кластеры оксидов железа теория функционала плотности
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
11

References

  1. 1. Prima D.O., Kulikovskaya N.S., Galushko A.S. et al. // Curr. Opin. Green Sustain. Chem. 2021. V. 31. P. 100502. https://doi.org/10.1016/J.COGSC.2021.100502
  2. 2. Kashin A.S., Ananikov V.P. // J. Org. Chem. 2013. V. 78. P. 11117. https://doi.org/10.1021/jo402038p
  3. 3. Yang S., Rao D., Ye J. et al. // Int. J. Hydrogen Energy. 2021. V. 46. P. 3484. https://doi.org/10.1016/j.ijhydene.2020.11.008
  4. 4. Zhang X., Zhang M., Deng Y. et al. // Nature. 2021. V. 589. P. 396. https://doi.org/10.1038/s41586-020-03130-6
  5. 5. Singh B., Gawande M.B., Kute A.D. et al. // Chem. Rev. 2021. V. 121. P. 13620.
  6. 6. Zhang H., Hwang S., Wang M. et al. // J. Am. Chem. Soc. 2017. V. 139. P. 14143. https://doi.org/10.1021/JACS.7B06514/SUPPL_FILE/JA7B06514_SI_001.PDF
  7. 7. Zhou J., Xu Z., Xu M. et al. // Nanoscale Adv. 2020. V. 2. P. 3624. https://doi.org/10.1039/D0NA00393J
  8. 8. Gobbo O.L., Sjaastad K., Radomski M.W. et al. // Theranostics. 2015. V. 5. № 11. P. 1249. https://doi.org/10.7150/thno.11544
  9. 9. Cox P.A. Transition Metal Oxides. Oxford: Clarendon, 1992. 284 p.
  10. 10. Rao C.N., Raveau B. Transition Metal Oxides. N.Y.: Wiley, 1998. 392 p.
  11. 11. Gong Yu., Mingfei Z., Andrews L. // Chem. Rev. 2009. V. 109. P. 6765.
  12. 12. Fernando A., Weerawardene K.L.D.M., Karimova N.V., Aikens C.M. // Chem. Rev. 2015. V. 115. P. 6112.
  13. 13. Singh N., Jenkins G.J.S., Asadi R., Doak S.H. // Nano Rev. 2010. V. 1. P. 358.https://doi.org/10.3402/nano.v1i0.5358
  14. 14. Lee N.D., Yoo D., Ling D. et al. // J. Cheon. Chem. Rev. 2015. V. 115. P. 10637. https://doi.org/10.1021/acs.chemrev.5b00112
  15. 15. Golovin Y.I., Klyachko N.L., Majouga A.G. et al. // J. Nanopart. Res. 2017. V. 19. P. 63. https://doi.org/10.1007/s11051-017-3746-5
  16. 16. Molek K.S., Anfuso-Cleary C., Duncan M.A. // J. Phys. Chem. A. 2008. V. 112. P. 9238. https://doi.org/10.1021/jp8009436
  17. 17. Li S., Guenther C.L., Kelley M.S., Dixon D.A. // J. Phys. Chem. C. 2011. V. 115. P. 8072. https://doi.org/10.1021/jp111031x
  18. 18. Kesavan V., Dhar D., Koltypin Y. et al. // Pure Appl. Chem. 2001. V. 73. P. 85. https://doi.org/10.1351/pac200173010085
  19. 19. Jones N.O., Reddy B.V., Rasouli F., Khanna S.N. // Phys. Rev. B: Condens. Matter Mater. Phys. 2006. V. 73. P. 119901. https://doi.org/10.1103/PhysRevB.73.119901
  20. 20. de Oliveira O.V., de Pires J.M., Neto A.C., dos Santos J.D. // Chem. Phys. Lett. 2015. V. 634. P. 25.
  21. 21. Gutsev G.L., Weatherford C.A., Jena P. et al. // Chem. Phys. Lett. 2013. V. 556. P. 211. https://doi.org/10.1016/j.cplett.2012.11.054
  22. 22. Ju M., Lv J., Kuang X.-Y. et al. // RSC Adv. 2015. V. 5. P. 6560.
  23. 23. Gutsev G.L., Belay K.G., Bozhenko K.V. et al. // Phys. Chem. Chem. Phys. 2016. V. 18. P. 27858. https://doi.org/10.1039/c6cp03241a
  24. 24. Gutsev G.L., Belay K.G., Gutsev L.G., Ramachandran B.R. // Comput. Mater. Sci. 2017. V. 137. P. 134. https://doi.org/10.1016/j.commatsci.2017.05.028
  25. 25. Roy D.R., Robles R., Khanna S.N. // J. Chem. Phys. 2010. V. 132. P. 194305. https://doi.org/10.1063/1.3425879
  26. 26. Wang Q., Sun Q., Sakurai M. et al. // Phys. Rev. B: Condens. Matter Mater. Phys. 1999. V. 59. P. 12672.
  27. 27. Sun Q., Sakurai M.Q., Wang M. et al. // Phys. Rev. B: Condens. Matter Mater. Phys. 2000. V. 62. P. 8500. https://doi.org/https://doi.org/10.1103/PhysRevB.62.8500
  28. 28. Kortus J., Pederson M.R. // Phys. Rev. B: Condens. Matter Mater. Phys. 2000. V. 62. P. 5755.
  29. 29. López S., Romero A.H., Mejнa-López J. et al. // Phys. Rev. B: Condens. Matter Mater. Phys. 2009. V. 80. P. 085107. https://doi.org/10.1103/PhysRevB.80.085107
  30. 30. Palotás K., Andriotis A.N., Lappas A. // Phys. Rev. B: Condens. Matter Mater. Phys. 2010. V. 81. P. 075403. https://doi.org/10.1103/PhysRevB.81.075403
  31. 31. Logemann R., de Wijs G.A., Katsnelson M.I., Kirilyuk A. // Phys. Rev. B: Condens. Matter Mater. Phys. 2015. V. 92. P. 144427. https://doi.org/10.1103/PhysRevB.92.144427
  32. 32. Gutsev G.L., Belay K.G., Gutsev L.G., Ramachandran B.R. // J. Comput. Chem. 2016. V. 37. P. 2527. https://doi.org/10.1002/jcc.24478
  33. 33. Xue W., Wang Z.-C., He S.-G., Xie Y. // J. Am. Chem. Soc. 2008. V. 130. P. 15879.
  34. 34. Xie Y., Dong F., Heinbuch S. et al. // J. Chem. Phys. 2009. V. 130. P. 114306.
  35. 35. Weichman M.L., DeVine J.A., Neumark D.M. // J. Chem. Phys. 2016. V. 145. P. 054302. https://doi.org/10.1063/1.4960176
  36. 36. Gutsev G.L., Belay K.G., Gutsev L.G. et al. // Phys. Chem. Chem. Phys. 2018. V. 20. P. 4546. https://doi.org/10.1039/C7CP08224J
  37. 37. Roy D.R., Roblesand R., Khanna S.N. // J. Chem. Phys. 2010. V. 2. P. 194305. https://doi.org/10.1063/1.3425879
  38. 38. Xue W., Yin S., Ding X.-L. et al. // J. Phys. Chem. A. 2009. V. 113. P. 5302.
  39. 39. Li P., Miser D.E., Rabiei S. et al. // Appl. Catal. B. 2003. V. 43. P. 151. https://doi.org/10.1016/S0926-3373 (02)00297-7
  40. 40. Khedr M.H., Abdel Halim K.S., Nasr M.I., El-Mansy A.M. // Mater. Sci. Eng. A. 2006. V. 430. P. 40. https://doi.org/10.1016/j.msea.2006.05.119
  41. 41. Reddy B.V., Rasouli F., Hajaligol M.R., Khanna S.N. // Chem. Phys. Lett. 2004. V. 384. P. 242. https://doi.org/10.1016/j.cplett.2003.12.023
  42. 42. Боженко К.В., Утенышев А.Н., Гуцев Л.Г. и др. // Журн. неорган. химии. 2022. Т. 67. № 12. С. 1789. Bozhenko K.V., Utenyshev A.N., Gutsev L.G. et al. // Russ. J. Inorg. Chem. 2003 2022. V. 67. № 12. P. 2003. https://doi.org/10.1134/S0036023622601751
  43. 43. Kappes M.M., Staley R.H. // J. Am. Chem. Soc. 1981. V. 103. P. 1286.
  44. 44. Hagen J., Bernhardt T.M., Woste L. et al. // J. Am. Chem. Soc. 2003. V. 125. P. 10437.
  45. 45. Gaussian 09, Revision C.01. Gaussian, Inc. Wallingford CT-2009.
  46. 46. Curtiss L.A., McGrath M.P., Blaudeau J.-P. et al. // J. Chem. Phys.1995. V. 103. P. 6104. https://doi.org/10.1063/1.470438
  47. 47. Becke A.D. // Phys. Rev. A. 1988. V. 38. P. 3098. https://doi.org/10.1103/PhysRevA.38.3098
  48. 48. Perdew J.P., Wang Y. // Phys. Rev. B. 1992. V. 45. P. 13244. https://doi.org/10.1103/PhysRevB.45.13244
  49. 49. Gutsev G.L., Andrews L., Bauschlicher C.W. // Theor. Chem. Acc. 2003. V. 109. P. 298. https://doi.org/10.1007/s00214-003-0428-4
  50. 50. Gutsev G.L., Rao B.K., Jena P. // J. Phys. Chem. A. 2000. V. 104. P. 5374.
  51. 51. Gutsev G.L., Rao B.K., Jena P. // J. Phys. Chem. A. 2000. V. 104. P. 11961. https://doi.org/10.1021/jp002252s
  52. 52. Gutsev G.L., Bauschlicher C.W., Jr. et al // J. Chem. Phys. 2003. V. 119. P. 11135. https://doi.org/10.1063/1.1621856
  53. 53. Pradhan K., Gutsev G.L., Weatherford C.A., Jena P. // J. Chem. Phys. 2011. V. 134. P. 144305. https://doi.org/10.1063/1.3570578
  54. 54. Gutsev G.L., Rao B.K., Jena P. et al. // J. Chem. Phys. 2000. V. 113. P. 1473. https://doi.org/10.1063/1.481964
  55. 55. Gutsev G.L., Rao B.K., Jena P. et al. // Chem. Phys. Lett. 1999. V. 312. P. 598. https://doi.org/10.1016/S0009-2614 (99)00976-8
  56. 56. Ju M., Lv J., Kuang X.-Y. et al. // RSC Adv. 2015. V. 5. P. 6560.
  57. 57. Li S., Zhai H.-J., Wang L.-S., Dixon D.A. // J. Phys. Chem. A. 2009. V. 1. P. 11273. https://doi.org/10.1021/jp9082008
  58. 58. Li S., Dixon D.A. // J. Phys. Chem. A. 2008. V. 112. P. 6646.
  59. 59. Zhai H.-J., Li S., Dixon D. A., Wang L.-S. // J. Am. Chem. Soc. 2008. V. 130. P. 5167. https://doi.org/10.1021/ja077984d
  60. 60. Grein F. // Int. J. Quantum. Chem. 2009. V. 109. P. 549. https://doi.org/10.1002/qua.21855
  61. 61. Li S., Jamie M., Hennigan Dixon D.A., Peterson K.A. // J. Phys. Chem. A. 2009. V. 113. P. 7861. https://doi.org/10.1021/jp810182a
  62. 62. Fang Z., Both J., Li S. et al. // J. Chem. Theory Comput. 2016. V. 12. P. 3689.
  63. 63. Yang K., Zheng J., Zhao Y., Truhlar D.G. // J. Chem. Phys. 2010. V. 132. P. 164117. https://doi.org/10.1063/1.3382342
  64. 64. Gutsev G., Bozhenko K., Gutsev L. et al. // J. Comput. Chem. 2019. V. 40. P. 562. https://doi.org/10.1002/jcc.25739
  65. 65. Garcia J.M., Shaffer R.E., Sayres Scott G. // Phys. Chem. Chem. Phys. 2020. V. 22. P. 24624.
  66. 66. Elliott P., Singh N., Krieger K. et al. // J. Magn. Magn. Mater. 2020. V. 502. P. 166473.
  67. 67. Zheng Z., Zheng Q., Zhao J. // Phys. Rev. B. 2022. V. 105. P. 085142.
QR
Translate

Индексирование

Scopus

Scopus

Scopus

Crossref

Scopus

Higher Attestation Commission

At the Ministry of Education and Science of the Russian Federation

Scopus

Scientific Electronic Library