10.1007/s40097-016-0208-z

Theoretical identification of structural heterogeneities of divalent nickel active sites in NiMCM-41 nanoporous catalysts

HTML PDF
  • Mahboobeh Balar1,
  • Zahra Azizi*1,
  • Mohammad Ghashghaee2,
  1. Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, IR
  2. Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, Tehran, IR
Cover Image

Published in Issue 20-10-2016

How to Cite

Balar, M., Azizi, Z., & Ghashghaee, M. (2016). Theoretical identification of structural heterogeneities of divalent nickel active sites in NiMCM-41 nanoporous catalysts. Journal of Nanostructure in Chemistry, 6(4 (December 2016). https://doi.org/10.1007/s40097-016-0208-z
Crossref
Scopus
Google Scholar
Europe PMC

HTML views: 48

PDF views: 107

Abstract

Abstract This paper deals with the theoretical identification of the digrafted Ni species exchanged into the defect sites of MCM-41 using hybrid density functional theory. The nickel–siloxane clusters included seven 2T–6T rings. The 2MR and 5MR structures were found to be the least and most favorable sites to form thermodynamically. The Ni–O distances ranged from 1.69 to 1.79 Å with the highest asymmetry found in 5MR. The 4MR and 5MR clusters showed also interesting intertwined nickel configurations. Overall, the QTAIM calculations revealed the transient electrostatic nature of the Ni–O bonds.

Keywords

  • Nickel,
  • MCM-41,
  • DFT,
  • Thermodynamics,
  • Cluster modeling,
  • Silica
HTML PDF

References

  1. Andrei et al. (2015) Heterogeneous oligomerization of ethylene over highly active and stable Ni-AlSBA-15 mesoporous catalysts (pp. 76-84) https://doi.org/10.1016/j.jcat.2014.12.027
  2. Andrei et al. (2015) Ni-exchanged AlSBA-15 mesoporous materials as outstanding catalysts for ethylene oligomerization 224(9) (pp. 1831-1841) https://doi.org/10.1140/epjst/e2015-02502-0
  3. Zhang et al. (2014) Ethylene oligomerization over heterogeneous catalysts 3(3) (pp. 246-256) https://doi.org/10.1166/eef.2014.1107
  4. Tanaka et al. (2012) Effect of pore size and nickel content of Ni-MCM-41 on catalytic activity for ethene dimerization and local structures of nickel ions 116(9) (pp. 5664-5672) https://doi.org/10.1021/jp2103066
  5. Iwamoto (2011) One step formation of propene from ethene or ethanol through metathesis on nickel ion-loaded silica 16(9) (pp. 7844-7863) https://doi.org/10.3390/molecules16097844
  6. Choo and Kevan (2001) Catalytic study of ethylene dimerization on Ni(II)-exchanged clinoptilolite 105(27) (pp. 6353-6360) https://doi.org/10.1021/jp0106909
  7. Nkosi et al. (1997) The oligomerization of butenes with partially alkali exchanged NiNaY zeolite catalysts 158(1) (pp. 225-241) https://doi.org/10.1016/S0926-860X(96)00420-6
  8. Sohn and Park (2001) Characterization of dealuminated NiY zeolite and effect of dealumination on catalytic activity for ethylene dimerization 218(1–2) (pp. 229-234) https://doi.org/10.1016/S0926-860X(01)00649-4
  9. Ng and Creaser (1994) Ethylene dimerization over modified nickel exchanged Y-zeolite 119(2) (pp. 327-339) https://doi.org/10.1016/0926-860X(94)85200-6
  10. Moussa et al. (2016) Heterogeneous oligomerization of ethylene to liquids on bifunctional Ni-based catalysts: the influence of support properties on nickel speciation and catalytic performance https://doi.org/10.1016/j.cattod.2015.11.032
  11. Martínez et al. (2013) New bifunctional Ni–H-Beta catalysts for the heterogeneous oligomerization of ethylene (pp. 509-518) https://doi.org/10.1016/j.apcata.2013.08.021
  12. Lallemand et al. (2011) Continuous stirred tank reactor for ethylene oligomerization catalyzed by NiMCM-41 172(2) (pp. 1078-1082) https://doi.org/10.1016/j.cej.2011.06.064
  13. Brückner et al. (2009) The role of different Ni sites in supported nickel catalysts for butene dimerization under industry-like conditions 266(1) (pp. 120-128) https://doi.org/10.1016/j.jcat.2009.05.021
  14. Lallemand et al. (2006) Catalytic oligomerization of ethylene over Ni-containing dealuminated Y zeolites 301(2) (pp. 196-201) https://doi.org/10.1016/j.apcata.2005.12.019
  15. Hulea, V., Lallemand, M., Finiels, A., Fajula, F.: Catalytic oligomerization of ethylene over Ni-containing MCM-22, MCM-41 and USY. In: J. Čejka, N.Ž., Nachtigall, P. (eds.) Studies in Surface Science and Catalysis, Part B, vol. 158. pp. 1621–1628. Elsevier, Amsterdam (2005)
  16. Lin et al. (2014) Tuning the pore structure of plug-containing Al-SBA-15 by post-treatment and its selectivity for C16 olefin in ethylene oligomerization (pp. 151-161) https://doi.org/10.1016/j.micromeso.2013.10.016
  17. Hulea and Fajula (2004) Ni-exchanged AlMCM-41—an efficient bifunctional catalyst for ethylene oligomerization 225(1) (pp. 213-222) https://doi.org/10.1016/j.jcat.2004.04.018
  18. Nicolaides et al. (2003) Nickel silica-alumina catalysts for ethene oligomerization—control of the selectivity to 1-alkene products 245(1) (pp. 43-53) https://doi.org/10.1016/S0926-860X(02)00615-4
  19. Heydenrych et al. (2001) Oligomerization of ethene in a slurry reactor using a nickel(II)-exchanged silica–alumina catalyst 197(1) (pp. 49-57) https://doi.org/10.1006/jcat.2000.3035
  20. Kimura et al. (1970) Tracer study of ethylene dimerization over nickel oxide-silica catalyst 18(3) (pp. 271-280) https://doi.org/10.1016/0021-9517(70)90322-2
  21. Sohn and Ozaki (1979) Structure of NiO-SiO2 catalyst for ethylene dimerization as observed by infrared absorption 59(2) (pp. 303-310) https://doi.org/10.1016/S0021-9517(79)80034-2
  22. Sohn and Ozaki (1980) Acidity of nickel silicate and its bearing on the catalytic activity for ethylene dimerization and butene isomerization 61(1) (pp. 29-38) https://doi.org/10.1016/0021-9517(80)90336-X
  23. Finiels et al. (2014) Nickel-based solid catalysts for ethylene oligomerization—a review 4(8) (pp. 2412-2426) https://doi.org/10.1039/c4cy00305e
  24. Martínez, A., Arribas, M.A., Moussa, S.: Development of bifunctional Ni-based catalysts for the heterogeneous oligomerization of ethylene to liquids. In: Kanellopoulos, N. (ed.) Small-Scale Gas to Liquid Fuel Synthesis. pp. 377–400. CRC Press, Boca Raton (2015)
  25. Frey and Hinrichsen (2012) Comparison of differently synthesized Ni(Al)MCM-48 catalysts in the ethene to propene reaction (pp. 164-171) https://doi.org/10.1016/j.micromeso.2012.07.015
  26. Alvarado Perea et al. (2013) Alumino-mesostructured Ni catalysts for the direct conversion of ethene to propene (pp. 154-168) https://doi.org/10.1016/j.jcat.2013.05.007
  27. Alvarado Perea, L., Wolff, T., Hamel, C., Seidel-Morgenstern, A.: Direct conversion of ethene to propene on Ni/AlMCM-41–study of the reaction mechanism. In: Jahrestreffen Deutscher Katalytiker, Weimar, Germany (2014)
  28. Alvarado Perea, L.: Direct conversion of ethene to propene on Ni-alumino-mesostructured catalysts: synthesis, characterization and catalytic testing. PhD dissertation, Otto-von-Guericke Universität (2014)
  29. Iwamoto and Kosugi (2007) Highly selective conversion of ethene to propene and butenes on nickel ion-loaded mesoporous silica catalysts 111(1) (pp. 13-15) https://doi.org/10.1021/jp066989e
  30. Iwamoto (2011) One step formation of propene from ethene or ethanol through metathesis on nickel ion-loaded silica (pp. 7844-7863) https://doi.org/10.3390/molecules16097844
  31. Taoufik et al. (2007) Direct transformation of ethylene into propylene catalyzed by a tungsten hydride supported on alumina: trifunctional single-site catalysis (pp. 7340-7343) https://doi.org/10.1002/ange.200701199
  32. Taoufik et al. (2007) Direct transformation of ethylene into propylene catalyzed by a tungsten hydride supported on alumina: trifunctional single-site catalysis (pp. 7202-7205) https://doi.org/10.1002/anie.200701199
  33. Iwamoto (2008) Conversion of ethene to propene on nickel ion-loaded mesoporous silica prepared by the template ion exchange method 12(1) (pp. 28-37) https://doi.org/10.1007/s10563-007-9036-y
  34. Lehmann et al. (2011) Preparation of Ni-MCM-41 by equilibrium adsorption—Catalytic evaluation for the direct conversion of ethene to propene 12(5) (pp. 368-374) https://doi.org/10.1016/j.catcom.2010.10.018
  35. Zahn, V.M., Wolff, T., Lehmann, T., Hamel, C., Seidel-Morgenstern, A.: Direct synthesis of propene using supported bifunctional nickel catalysts: preparation and potential. In: ISCRE 21-21st International Symposium on Chemical Reaction Engineering (2010)
  36. Ikeda et al. (2008) Effectiveness of the template-ion exchange method for appearance of catalytic activity of Ni–MCM-41 for the ethene to propene reaction 9(1) (pp. 106-110) https://doi.org/10.1016/j.catcom.2007.05.032
  37. Šponer et al. (2001) Effect of metal coordination on the charge distribution over the cation binding sites of zeolites. A combined experimental and theoretical study 105(35) (pp. 8285-8290) https://doi.org/10.1021/jp010098j
  38. Rice et al. (2000) Site availability and competitive siting of divalent metal cations in ZSM-5 194(2) (pp. 278-285) https://doi.org/10.1006/jcat.2000.2977
  39. Rice et al. (2000) Theoretical studies of the coordination and stability of divalent cations in ZSM-5 104(43) (pp. 9987-9992) https://doi.org/10.1021/jp0009352
  40. Brogaard and Olsbye (2016) Ethene oligomerization in Ni-containing zeolites: theoretical discrimination of reaction mechanisms 6(2) (pp. 1205-1214) https://doi.org/10.1021/acscatal.5b01957
  41. Neiman, M.L.: Interaction of cobalt and nickel with the hydroxylated silanol silica surface: a theoretical study. MSc thesis, Lehigh University (2002)
  42. Ma et al. (2000) Interaction between catalyst and support. 1. Low coverage of Co and Ni at the silica surface 104(45) (pp. 10618-10626) https://doi.org/10.1021/jp002409g
  43. Ma et al. (2001) Interaction between catalyst and support. 3. Metal agglomeration on the silica surface 105(38) (pp. 9230-9238) https://doi.org/10.1021/jp011341h
  44. Pietrzyk (2005) Spectroscopy and computations of supported metal adducts. 1. DFT study of CO and NO adsorption and coadsorption on Cu/SiO2 109(20) (pp. 10291-10303) https://doi.org/10.1021/jp050842q
  45. Ferullo et al. (2006) Deposition of small Cu, Ag and Au particles on reduced SiO2 769(1–3) (pp. 217-223) https://doi.org/10.1016/j.theochem.2006.03.048
  46. Downs and Palmer (1994) The pressure behavior of α cristobalite 79(1–2) (pp. 9-14)
  47. Wright and Leadbetter (1975) The structures of the β-cristobalite phases of SiO2 and AlPO4 31(6) (pp. 1391-1401) https://doi.org/10.1080/00318087508228690
  48. Hatch and Ghose (1991) The α-β phase transition in cristobalite, SiO2 17(6) (pp. 554-562) https://doi.org/10.1007/BF00202234
  49. Leadbetter et al. (1973) Structure of high cristobalite (pp. 125-126)
  50. Peacor, D.R.: High-temperature single-crystal study of the cristobalite inversion. zkri
  51. 138
  52. (1–4), 274–298 (1973)
  53. Pophal and Fuess (1999) Investigation of the medium range order of polyhedra forming the walls of MCM-41—An X-ray diffraction study 33(1–3) (pp. 241-247) https://doi.org/10.1016/S1387-1811(99)00142-0
  54. Lopez et al. (1999) Adsorption of Cu, Pd, and Cs atoms on regular and defect sites of the SiO2 surface 121(4) (pp. 813-821) https://doi.org/10.1021/ja981753c
  55. Chuang and Maciel (1997) A detailed model of local structure and silanol hydrogen bonding of silica gel surfaces 101(16) (pp. 3052-3064) https://doi.org/10.1021/jp9629046
  56. Maciel (1996) Probing hydrogen bonding and the local environment of silanols on silica surfaces via nuclear spin cross polarization dynamics 118(2) (pp. 401-406) https://doi.org/10.1021/ja951550d
  57. Chuang et al. (1992) Effects of proton-proton spin exchange in the silicon-29 CP-MAS NMR spectra of the silica surface 96(10) (pp. 4027-4034) https://doi.org/10.1021/j100189a022
  58. Sindorf and Maciel (1983) Silicon-29 NMR study of dehydrated/rehydrated silica gel using cross polarization and magic-angle spinning 105(6) (pp. 1487-1493) https://doi.org/10.1021/ja00344a012
  59. Lillehaug, S.: A theoretical study of Cr/oxide catalysts for dehydrogenation of short alkanes. PhD dissertation, University of Bergen (2006)
  60. Handzlik and Kurleto (2013) Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia–silica system (pp. 87-91) https://doi.org/10.1016/j.cplett.2013.01.032
  61. Lillehaug et al. (2006) Catalytic dehydrogenation of ethane over mononuclear Cr(III)–silica surface sites. Part 2: C—H activation by oxidative addition (pp. 25-33) https://doi.org/10.1002/poc.990
  62. Chempath et al. (2006) DFT studies of the structure and vibrational spectra of isolated molybdena species supported on silica 111(3) (pp. 1291-1298) https://doi.org/10.1021/jp064741j
  63. Zhao and Truhlar (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals 120(1–3) (pp. 215-241) https://doi.org/10.1007/s00214-007-0310-x
  64. Weigend (2006) Accurate Coulomb-fitting basis sets for H to Rn 8(9) (pp. 1057-1065) https://doi.org/10.1039/b515623h
  65. Weigend and Ahlrichs (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy 7(18) (pp. 3297-3305) https://doi.org/10.1039/b508541a
  66. Feller (1996) The role of databases in support of computational chemistry calculations 17(13) (pp. 1571-1586) https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
  67. Glendening, E., Badenhoop, J., Reed, A., Carpenter, J., Weinhold, F.: NBO 3.1. Theoretical Chemistry Institute, University of Wisconsin, Madison (1996)
  68. Rodríguez et al. (2009) A high performance grid-based algorithm for computing QTAIM properties 472(1–3) (pp. 149-152) https://doi.org/10.1016/j.cplett.2009.02.081
  69. Bader (1991) A quantum theory of molecular structure and its applications 91(5) (pp. 893-928) https://doi.org/10.1021/cr00005a013
  70. Bader (2005) The quantum mechanical basis of conceptual chemistry 136(6) (pp. 819-854) https://doi.org/10.1007/s00706-005-0307-x
  71. Bader (1975) Molecular fragments or chemical bonds 8(1) (pp. 34-40) https://doi.org/10.1021/ar50085a005
  72. Bader (1994) Oxford University Press
  73. Matta and Boyd (2007) Wiley https://doi.org/10.1002/9783527610709
  74. Valiev et al. (2010) NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations 181(9) (pp. 1477-1489) https://doi.org/10.1016/j.cpc.2010.04.018
  75. Lu and Chen (2012) Multiwfn: a multifunctional wavefunction analyzer 33(5) (pp. 580-592) https://doi.org/10.1002/jcc.22885
  76. Bruno, I.J., Cole, J.C., Edgington, P.R., Kessler, M., Macrae, C.F., McCabe, P., Pearson, J., Taylor, R.: New software for searching the Cambridge structural database and visualizing crystal structures. Acta Crystallogr. B
  77. 58
  78. (3 Part 1), 389–397 (2002)
  79. Macrae et al. (2008) Mercury CSD 2.0—new features for the visualization and investigation of crystal structures 41(2) (pp. 466-470) https://doi.org/10.1107/S0021889807067908
  80. Macrae et al. (2006) Mercury: visualization and analysis of crystal structures 39(3) (pp. 453-457) https://doi.org/10.1107/S002188980600731X
  81. Taylor and Macrae (2001) Rules governing the crystal packing of mono- and dialcohols 57(6) (pp. 815-827) https://doi.org/10.1107/S010876810101360X
  82. Handzlik et al. (2013) Structure of monomeric chromium(VI) oxide species supported on silica: periodic and cluster DFT studies 117(16) (pp. 8138-8149) https://doi.org/10.1021/jp3103035
  83. Ghambarian et al. (2016) Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: a hybrid density functional study (pp. 147-154) https://doi.org/10.1016/j.commatsci.2016.03.009
  84. Sierraalta et al. (2002) Theoretical study of NO2 adsorption on a transition-metal zeolite model 205(1) (pp. 107-114) https://doi.org/10.1006/jcat.2001.3425
  85. Gatti, C.: Chemical bonding in crystals: new directions. zkri
  86. 220
  87. , 399–457 (2005)
  88. Ghashghaee et al. (2016) Characterization of extraframework Zn2+ cationic sites in silicalite-2: a computational study 27(2) (pp. 467-475) https://doi.org/10.1007/s11224-015-0575-y
  89. Ghambarian, M., Ghashghaee, M., Azizi, Z., Balar, M.: Effect of cluster size in computational modeling of Cu
  90. +
  91. /ZSM-11 catalysts. In: 3rd International Congress of Chemistry and Chemical Engineering, pp. 292–299 (2016)
  92. Fukui et al. (1952) A molecular orbital theory of reactivity in aromatic hydrocarbons 20(4) (pp. 722-725) https://doi.org/10.1063/1.1700523
  93. Parthasarathi et al. (2003) Effect of electric field on the global and local reactivity indices 382(1–2) (pp. 48-56) https://doi.org/10.1016/j.cplett.2003.09.160
  94. Parr et al. (1999) Electrophilicity Index 121(9) (pp. 1922-1924) https://doi.org/10.1021/ja983494x
  95. Parr and Pearson (1983) Absolute hardness: companion parameter to absolute electronegativity 105(26) (pp. 7512-7516) https://doi.org/10.1021/ja00364a005
  96. Datta (1992) On Pearson’s HSAB Principle 31(13) (pp. 2797-2800) https://doi.org/10.1021/ic00039a025
  97. Parr and Weitao (1989) Oxford University Press