Computational Modelling of Structure and Catalytic Properties …
339
12. Ugliengo P, Sodupe M, Musso F, Bush IJ, Orlando R, Dovesi R (2008) Realistic models
of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by
large-scale periodic B3LYP calculations. Adv Mater 20:4579–4583
13. Tielens F, Gervais C, Lambert JF, Mauri F, Costa D (2008) Ab initio study of the hydroxylated
surface of amorphous silica: a representative model. Chem Mater 20:3336–3344
14. Ewing CS, Bhavsar S, Veser G, McCarthy JJ, Johnson JK (2014) Accurate amorphous silica
surface models from first-principles thermodynamics of surface dehydroxylation. Langmuir
30:5133–5141
15. Comas-Vives A (2016) Amorphous SiO 2 surface models: energetics of the dehydroxylation
process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures. Phys
Chem Chem Phys 18:7475–7482
16. Gierada M, Petit I, Handzlik J, Tielens F (2016) Hydration in silica based mesoporous materials: a DFT model. Phys Chem Chem Phys 18:32962–32972
17. McDaniel MP (2010) A review of the Phillips supported chromium catalyst and its commercial
use for ethylene polymerization. In: Advances in Catalysis, vol. 53, pp. 123–606
18. McDaniel M (2017) Manipulating polymerization chemistry of Cr/silica catalysts through
calcination. Appl Catal A Gen 542:392–410
19. Groppo E, Lamberti C, Bordiga S, Spoto G, Zecchina A (2005) The structure of active
centers and the ethylene polymerization mechanism on the Cr/SiO 2 catalyst: a frontier for the
characterization methods. Chem Rev 105:115–183
20. Weckhuysen BM, Wachs IE, Schoonheydt RA (1996) Surface chemistry and spectroscopy of
chromium in inorganic oxides. Chem Rev 96:3327–3349
21. Hakuli A, Harlin ME, Backman LB, Krause AOI (1999) Dehydrogenation of i-butane on
CrO x /SiO 2 catalysts. J Catal 184:349–356
22. Ramani NC, Sullivan DL, Ekerdt JG, Jehng J-M, Wachs IE (1998) Selective oxidation of
1-butene over silica-supported Cr(VI), Mo(VI), and W(VI) oxides. J Catal 176:143–154
23. Cherian M, Rao MS, Hirt AM, Wachs IE, Deo G (2002) Oxidative dehydrogenation of propane
over supported chromia catalysts: influence of oxide supports and chromia loading. J Catal
211:482–495
24. Michorczyk P, Pietrzyk P, Ogonowski J (2012) Preparation and characterization of SBA-1supported chromium oxide catalysts for CO 2 assisted dehydrogenation of propane. Microporous Mesoporous Mater 161:56–66
25. Botavina MA, Agafonov YA, Gaidai NA, Groppo E, Cortés Corberán V, Lapidus AL, Martra
G (2016) Towards efficient catalysts for the oxidative dehydrogenation of propane in the
presence of CO 2 : Cr/SiO 2 systems prepared by direct hydrothermal synthesis. Catal Sci
Technol 6:840–850
26. Kim DS, Tatibouet J-M, Wachs IE (1992) Surface structure and reactivity of CrO 3 /SiO 2
catalysts. J Catal 136:209–221
27. Jehng J-M, Hu H, Gao X, Wachs IE (1996) The dynamic states of silica-supported metal
oxide catalysts during methanol oxidation. Catal Today 28:335–350
28. Liotta LF, Venezia AM, Pantaleo G, Deganello G, Gruttadauria M, Noto R (2004) Chromia
on silica and zirconia oxides as recyclable oxidizing system: structural and surface characterization of the active chromium species for oxidation reaction. Catal Today 91–92:231–236
29. Dines TJ, Inglis S (2003) Raman spectroscopic study of supported chromium(VI) oxide
catalysts. Phys Chem Chem Phys 5:1320–1328
30. Groppo E, Damin A, Bonino F, Zecchina A, Bordiga S, Lamberti C (2005) New strategies in
the Raman study of the Cr/SiO 2 Phillips catalyst: observation of molecular adducts on Cr(II)
sites. Chem Mater 17:2019–2027
31. Moisii C, Deguns EW, Lita A, Callahan SD, van de Burgt LJ, Magana D, Stiegman AE
(2006) Coordination environment and vibrational spectroscopy of Cr(VI) sites supported on
amorphous silica. Chem Mater 18:3965–3975
32. Lee EL, Wachs IE (2007) In situ spectroscopic investigation of the molecular and electronic
structures of SiO 2 supported surface metal oxides. J Phys Chem C 111:14410–14425
339
12. Ugliengo P, Sodupe M, Musso F, Bush IJ, Orlando R, Dovesi R (2008) Realistic models
of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by
large-scale periodic B3LYP calculations. Adv Mater 20:4579–4583
13. Tielens F, Gervais C, Lambert JF, Mauri F, Costa D (2008) Ab initio study of the hydroxylated
surface of amorphous silica: a representative model. Chem Mater 20:3336–3344
14. Ewing CS, Bhavsar S, Veser G, McCarthy JJ, Johnson JK (2014) Accurate amorphous silica
surface models from first-principles thermodynamics of surface dehydroxylation. Langmuir
30:5133–5141
15. Comas-Vives A (2016) Amorphous SiO 2 surface models: energetics of the dehydroxylation
process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures. Phys
Chem Chem Phys 18:7475–7482
16. Gierada M, Petit I, Handzlik J, Tielens F (2016) Hydration in silica based mesoporous materials: a DFT model. Phys Chem Chem Phys 18:32962–32972
17. McDaniel MP (2010) A review of the Phillips supported chromium catalyst and its commercial
use for ethylene polymerization. In: Advances in Catalysis, vol. 53, pp. 123–606
18. McDaniel M (2017) Manipulating polymerization chemistry of Cr/silica catalysts through
calcination. Appl Catal A Gen 542:392–410
19. Groppo E, Lamberti C, Bordiga S, Spoto G, Zecchina A (2005) The structure of active
centers and the ethylene polymerization mechanism on the Cr/SiO 2 catalyst: a frontier for the
characterization methods. Chem Rev 105:115–183
20. Weckhuysen BM, Wachs IE, Schoonheydt RA (1996) Surface chemistry and spectroscopy of
chromium in inorganic oxides. Chem Rev 96:3327–3349
21. Hakuli A, Harlin ME, Backman LB, Krause AOI (1999) Dehydrogenation of i-butane on
CrO x /SiO 2 catalysts. J Catal 184:349–356
22. Ramani NC, Sullivan DL, Ekerdt JG, Jehng J-M, Wachs IE (1998) Selective oxidation of
1-butene over silica-supported Cr(VI), Mo(VI), and W(VI) oxides. J Catal 176:143–154
23. Cherian M, Rao MS, Hirt AM, Wachs IE, Deo G (2002) Oxidative dehydrogenation of propane
over supported chromia catalysts: influence of oxide supports and chromia loading. J Catal
211:482–495
24. Michorczyk P, Pietrzyk P, Ogonowski J (2012) Preparation and characterization of SBA-1supported chromium oxide catalysts for CO 2 assisted dehydrogenation of propane. Microporous Mesoporous Mater 161:56–66
25. Botavina MA, Agafonov YA, Gaidai NA, Groppo E, Cortés Corberán V, Lapidus AL, Martra
G (2016) Towards efficient catalysts for the oxidative dehydrogenation of propane in the
presence of CO 2 : Cr/SiO 2 systems prepared by direct hydrothermal synthesis. Catal Sci
Technol 6:840–850
26. Kim DS, Tatibouet J-M, Wachs IE (1992) Surface structure and reactivity of CrO 3 /SiO 2
catalysts. J Catal 136:209–221
27. Jehng J-M, Hu H, Gao X, Wachs IE (1996) The dynamic states of silica-supported metal
oxide catalysts during methanol oxidation. Catal Today 28:335–350
28. Liotta LF, Venezia AM, Pantaleo G, Deganello G, Gruttadauria M, Noto R (2004) Chromia
on silica and zirconia oxides as recyclable oxidizing system: structural and surface characterization of the active chromium species for oxidation reaction. Catal Today 91–92:231–236
29. Dines TJ, Inglis S (2003) Raman spectroscopic study of supported chromium(VI) oxide
catalysts. Phys Chem Chem Phys 5:1320–1328
30. Groppo E, Damin A, Bonino F, Zecchina A, Bordiga S, Lamberti C (2005) New strategies in
the Raman study of the Cr/SiO 2 Phillips catalyst: observation of molecular adducts on Cr(II)
sites. Chem Mater 17:2019–2027
31. Moisii C, Deguns EW, Lita A, Callahan SD, van de Burgt LJ, Magana D, Stiegman AE
(2006) Coordination environment and vibrational spectroscopy of Cr(VI) sites supported on
amorphous silica. Chem Mater 18:3965–3975
32. Lee EL, Wachs IE (2007) In situ spectroscopic investigation of the molecular and electronic
structures of SiO 2 supported surface metal oxides. J Phys Chem C 111:14410–14425