Computational Modelling of Structure and Catalytic Properties …
341
54. Handzlik J, Kurleto K (2013) Assessment of density functional methods for thermochemistry
of chromium oxo compounds and their application in a study of chromia-silica system. Chem
Phys Lett 561–562:87–91
55. Handzlik J (2009) DFT study of molybdena-silica system—a selection of density functionals
based on their performance in thermochemistry of molybdenum compounds. Chem Phys Lett
469:140–144
56. Cheng R, Liu X, Fang Y, Terano M, Liu B (2017) High-resolution 29 Si CP/MAS solid state
NMR spectroscopy and DFT investigation on the role of geminal and single silanols in grafting
chromium species over Phillips Cr/silica catalyst. Appl Catal A Gen 543:26–33
57. Zhuravlev LT (2000) The surface chemistry of amorphous silica. Zhuravlev model. Colloids
Surfaces A Physicochem Eng Asp 173:1–38
58. Ek S, Root A, Peussa M, Niinistö L (2001) Determination of the hydroxyl group content in
silica by thermogravimetry and a comparison with 1 H MAS NMR results. Thermochim Acta
379:201–212
59. Lillehaug S, Børve KJ, Sierka M, Sauer J (2004) Catalytic dehydrogenation of ethane over
mononuclear Cr(III) surface sites on silica. Part I. C-H activation by σ-bond metathesis. J
Phys Org Chem 17:990–1006
60. Lillehaug S, Jensen VR, Børve KJ (2006) Catalytic dehydrogenation of ethane over mononuclear Cr(III)-silica surface sites. Part 2: C-H activation by oxidative addition. J Phys Org Chem
19:25–33
61. Liu Z, Cheng R, He X, Wu X, Liu B (2012) DFT functional benchmarking on the energy
splitting of chromium spin states and mechanistic study of acetylene cyclotrimerization over
the Phillips Cr(II)/silica catalyst. J Phys Chem A 116:7538–7549
62. Liu Z, Cheng R, He X, Liu B (2013) Reactivity and regioselectivity of methylacetylene
cyclotrimerization over the Phillips Cr/silica catalyst: a DFT study. ACS Catal 3:1172–1183
63. Espelid Ø, Børve KJ (2000) Theoretical models of ethylene polymerization over a mononuclear chromium(II)/silica site. J Catal 195:125–139
64. Espelid Ø, Børve KJ (2002) Molecular-level insight into Cr/silica Phillips-type catalysts:
polymerization-active mononuclear chromium sites. J Catal 205:366–374
65. Espelid Ø, Børve KJ (2002) Molecular-level insight into Cr/silica Phillips-type catalysts:
polymerization-active dinuclear chromium sites. J Catal 206:331–338
66. Potter KC, Beckerle CW, Jentoft FC, Schwerdtfeger E, McDaniel MP (2016) Reduction of
the Phillips catalyst by various olefins: stoichiometry, thermochemistry, reaction products and
polymerization activity. J Catal 344:657–668
67. Zhong L, Liu Z, Cheng R, Tang S, Qiu P, He X, Terano M, Liu B (2012) Active site transformation during the induction period of ethylene polymerization over the Phillips CrO x /SiO 2
catalyst. ChemCatChem 4:872–881
68. Liu B, Nakatani H, Terano M (2003) Mechanistic implications of the unprecedented transformations of ethene into propene and butene over Phillips CrO x /SiO 2 catalyst during induction
period. J Mol Catal A: Chem 201:189–197
69. Conley MP, Delley MF, Siddiqi G, Lapadula G, Norsic S, Monteil V, Safonova OV, Copéret
C (2014) Polymerization of ethylene by silica-supported dinuclear Cr III sites through an
initiation step involving C-H bond activation. Angew Chem Int Ed 53:1872–1876
70. Conley MP, Delley MF, Núñez-Zarur F, Comas-Vives A, Copéret C (2015) Heterolytic activation of C-H bonds on Cr III -O surface sites is a key step in catalytic polymerization of ethylene
and dehydrogenation of propane. Inorg Chem 54:5065–5078
71. Gierada M, Handzlik J (2017) Active sites formation and their transformations during ethylene
polymerization by the Phillips CrO x /SiO 2 catalyst. J Catal 352:314–328
72. Delley MF, Praveen CS, Borosy AP, Núñez-Zarur F, Comas-Vives A, Copéret C (2017)
Olefin polymerization on Cr(III)/SiO 2 : mechanistic insights from the differences in reactivity
between ethene and propene. J Catal 354:223–230
73. Fong A, Peters B, Scott SL (2016) One-electron-redox activation of the reduced Phillips
polymerization catalyst, via alkylchromium(IV) homolysis: a computational assessment. ACS
Catal 6:6073–6085
341
54. Handzlik J, Kurleto K (2013) Assessment of density functional methods for thermochemistry
of chromium oxo compounds and their application in a study of chromia-silica system. Chem
Phys Lett 561–562:87–91
55. Handzlik J (2009) DFT study of molybdena-silica system—a selection of density functionals
based on their performance in thermochemistry of molybdenum compounds. Chem Phys Lett
469:140–144
56. Cheng R, Liu X, Fang Y, Terano M, Liu B (2017) High-resolution 29 Si CP/MAS solid state
NMR spectroscopy and DFT investigation on the role of geminal and single silanols in grafting
chromium species over Phillips Cr/silica catalyst. Appl Catal A Gen 543:26–33
57. Zhuravlev LT (2000) The surface chemistry of amorphous silica. Zhuravlev model. Colloids
Surfaces A Physicochem Eng Asp 173:1–38
58. Ek S, Root A, Peussa M, Niinistö L (2001) Determination of the hydroxyl group content in
silica by thermogravimetry and a comparison with 1 H MAS NMR results. Thermochim Acta
379:201–212
59. Lillehaug S, Børve KJ, Sierka M, Sauer J (2004) Catalytic dehydrogenation of ethane over
mononuclear Cr(III) surface sites on silica. Part I. C-H activation by σ-bond metathesis. J
Phys Org Chem 17:990–1006
60. Lillehaug S, Jensen VR, Børve KJ (2006) Catalytic dehydrogenation of ethane over mononuclear Cr(III)-silica surface sites. Part 2: C-H activation by oxidative addition. J Phys Org Chem
19:25–33
61. Liu Z, Cheng R, He X, Wu X, Liu B (2012) DFT functional benchmarking on the energy
splitting of chromium spin states and mechanistic study of acetylene cyclotrimerization over
the Phillips Cr(II)/silica catalyst. J Phys Chem A 116:7538–7549
62. Liu Z, Cheng R, He X, Liu B (2013) Reactivity and regioselectivity of methylacetylene
cyclotrimerization over the Phillips Cr/silica catalyst: a DFT study. ACS Catal 3:1172–1183
63. Espelid Ø, Børve KJ (2000) Theoretical models of ethylene polymerization over a mononuclear chromium(II)/silica site. J Catal 195:125–139
64. Espelid Ø, Børve KJ (2002) Molecular-level insight into Cr/silica Phillips-type catalysts:
polymerization-active mononuclear chromium sites. J Catal 205:366–374
65. Espelid Ø, Børve KJ (2002) Molecular-level insight into Cr/silica Phillips-type catalysts:
polymerization-active dinuclear chromium sites. J Catal 206:331–338
66. Potter KC, Beckerle CW, Jentoft FC, Schwerdtfeger E, McDaniel MP (2016) Reduction of
the Phillips catalyst by various olefins: stoichiometry, thermochemistry, reaction products and
polymerization activity. J Catal 344:657–668
67. Zhong L, Liu Z, Cheng R, Tang S, Qiu P, He X, Terano M, Liu B (2012) Active site transformation during the induction period of ethylene polymerization over the Phillips CrO x /SiO 2
catalyst. ChemCatChem 4:872–881
68. Liu B, Nakatani H, Terano M (2003) Mechanistic implications of the unprecedented transformations of ethene into propene and butene over Phillips CrO x /SiO 2 catalyst during induction
period. J Mol Catal A: Chem 201:189–197
69. Conley MP, Delley MF, Siddiqi G, Lapadula G, Norsic S, Monteil V, Safonova OV, Copéret
C (2014) Polymerization of ethylene by silica-supported dinuclear Cr III sites through an
initiation step involving C-H bond activation. Angew Chem Int Ed 53:1872–1876
70. Conley MP, Delley MF, Núñez-Zarur F, Comas-Vives A, Copéret C (2015) Heterolytic activation of C-H bonds on Cr III -O surface sites is a key step in catalytic polymerization of ethylene
and dehydrogenation of propane. Inorg Chem 54:5065–5078
71. Gierada M, Handzlik J (2017) Active sites formation and their transformations during ethylene
polymerization by the Phillips CrO x /SiO 2 catalyst. J Catal 352:314–328
72. Delley MF, Praveen CS, Borosy AP, Núñez-Zarur F, Comas-Vives A, Copéret C (2017)
Olefin polymerization on Cr(III)/SiO 2 : mechanistic insights from the differences in reactivity
between ethene and propene. J Catal 354:223–230
73. Fong A, Peters B, Scott SL (2016) One-electron-redox activation of the reduced Phillips
polymerization catalyst, via alkylchromium(IV) homolysis: a computational assessment. ACS
Catal 6:6073–6085