Computational Modelling of Structure and Catalytic Properties …
343
96. Takenaka S, Tanaka T, Funabiki T, Yoshida S (1998) Structures of molybdenum species in
silica-supported molybdenum oxide and alkali-ion-modified silica-supported molybdenum
oxide. J Phys Chem B 102:2960–2969
97. Radhakrishnan R, Reed C, Oyama ST, Seman M, Kondo JN, Domen K, Ohminami Y, Asakura
K (2001) Variability in the structure of supported MoO 3 catalysts: studies using Raman and
X-ray absorption spectroscopy with ab initio calculations. J Phys Chem B 105:8519–8530
98. Ohler N, Bell AT (2005) A study of the redox properties of MoO x /SiO 2 . J Phys Chem B
109:23419–23429
99. Tian H, Roberts CA, Wachs IE (2010) Molecular structural determination of molybdena in
different environments: aqueous solutions, bulk mixed oxides, and supported MoO 3 catalysts.
J Phys Chem C 114:14110–14120
100. Wachs IE, Roberts CA (2010) Monitoring surface metal oxide catalytic active sites with
Raman spectroscopy. Chem Soc Rev 39:5002–5017
101. Guo CS, Hermann K, Hävecker M, Thielemann JP, Kube P, Gregoriades LJ, Trunschke A,
Sauer J, Schlögl R (2011) Structural analysis of silica-supported molybdena based on X-ray
spectroscopy: quantum theory and experiment. J Phys Chem C 115:15449–15458
102. Thielemann JP, Kröhnert J, Hess C (2010) Nitric oxide adsorption and oxidation on SBA-15
supported molybdenum oxide: a transmission IR study. J Phys Chem C 114:17092–17098
103. Thielemann JP, Ressler T, Walter A, Tzolova-Müller G, Hess C (2011) Structure of molybdenum oxide supported on silica SBA-15 studied by Raman, UV-Vis and X-ray absorption
spectroscopy. Appl Catal A Gen 399:28–34
104. Amakawa K, Sun L, Guo C, Hävecker M, Kube P, Wachs IE, Lwin S, Frenkel AI, Patlolla
A, Hermann K, Schlögl R, Trunschke A (2013) How strain affects the reactivity of surface
metal oxide catalysts. Angew Chem Int Ed 52:13553–13557
105. Louis C, Che M (1987) EPR investigation of the coordination sphere of Mo 5+ ions on thermally
reduced silica-supported molybdenum catalysts prepared by the grafting method. J Phys Chem
91:2875–2883
106. Chempath S, Zhang Y, Bell AT (2007) DFT studies of the structure and vibrational spectra of
isolated molybdena species supported on silica. J Phys Chem C 111:1291–1298
107. Gregoriades LJ, Döbler J, Sauer J (2010) Oxidation of methanol to formaldehyde on silicasupported molybdena: density functional theory study on models of mononuclear sites. J Phys
Chem C 114:2967–2979
108. Chempath S, Bell AT (2007) A DFT study of the mechanism and kinetics of methane oxidation
to formaldehyde occurring on silica-supported molybdena. J Catal 247:119–126
109. Handzlik J (2005) Metathesis activity and properties of Mo-alkylidene sites differently located
on silica. A density functional theory study. J Phys Chem B 109:20794–20804
110. Handzlik J (2007) Application of the ONIOM (QM/QM) method in the study of molybdena–silica system active in olefin metathesis. Int J Quantum Chem 107:2111–2119
111. Handzlik J (2007) Theoretical investigations of isolated Mo(VI) and Mo(IV) centers of a
molybdena-silica catalyst for olefin metathesis. J Phys Chem C 111:9337–9348
112. Handzlik J, Ogonowski J (2002) DFT study of ethene metathesis proceeding on monomeric
Mo VI centres of MoO 3 /Al 2 O 3 catalyst. The role of the molybdacyclobutane intermediate. J
Mol Catal A: Chem 184:371–377
113. Handzlik J (2004) Metathesis activity of monomeric Mo-methylidene centres on (1 0 0) and
(1 1 0)C surfaces of γ-Al 2 O 3 —a comparative DFT study. Surf Sci 562:101–112
114. Handzlik J, Ogonowski J, Tokarz-Sobieraj R (2005) Dependence of metathesis activity of
Mo-methylidene sites on their location on (1 0 0) γ-Al 2 O 3 —a theoretical study. Catal Today
101:163–173
115. Handzlik J (2007) Properties and metathesis activity of monomeric and dimeric Mo centres
variously located on γ-alumina—a DFT study. Surf Sci 601:2054–2065
116. Handzlik J, Sautet P (2008) Active sites of olefin metathesis on molybdena-alumina system:
a periodic DFT study. J Catal 256:1–14
117. Handzlik J, Czernecki M, Shiga A, ´
Sliwa P (2012) Paired interacting orbitals (PIO) study of
Mo/SiO 2 and Mo/HZSM-5 catalysts for olefin metathesis. Comput Theor Chem 991:174–181
343
96. Takenaka S, Tanaka T, Funabiki T, Yoshida S (1998) Structures of molybdenum species in
silica-supported molybdenum oxide and alkali-ion-modified silica-supported molybdenum
oxide. J Phys Chem B 102:2960–2969
97. Radhakrishnan R, Reed C, Oyama ST, Seman M, Kondo JN, Domen K, Ohminami Y, Asakura
K (2001) Variability in the structure of supported MoO 3 catalysts: studies using Raman and
X-ray absorption spectroscopy with ab initio calculations. J Phys Chem B 105:8519–8530
98. Ohler N, Bell AT (2005) A study of the redox properties of MoO x /SiO 2 . J Phys Chem B
109:23419–23429
99. Tian H, Roberts CA, Wachs IE (2010) Molecular structural determination of molybdena in
different environments: aqueous solutions, bulk mixed oxides, and supported MoO 3 catalysts.
J Phys Chem C 114:14110–14120
100. Wachs IE, Roberts CA (2010) Monitoring surface metal oxide catalytic active sites with
Raman spectroscopy. Chem Soc Rev 39:5002–5017
101. Guo CS, Hermann K, Hävecker M, Thielemann JP, Kube P, Gregoriades LJ, Trunschke A,
Sauer J, Schlögl R (2011) Structural analysis of silica-supported molybdena based on X-ray
spectroscopy: quantum theory and experiment. J Phys Chem C 115:15449–15458
102. Thielemann JP, Kröhnert J, Hess C (2010) Nitric oxide adsorption and oxidation on SBA-15
supported molybdenum oxide: a transmission IR study. J Phys Chem C 114:17092–17098
103. Thielemann JP, Ressler T, Walter A, Tzolova-Müller G, Hess C (2011) Structure of molybdenum oxide supported on silica SBA-15 studied by Raman, UV-Vis and X-ray absorption
spectroscopy. Appl Catal A Gen 399:28–34
104. Amakawa K, Sun L, Guo C, Hävecker M, Kube P, Wachs IE, Lwin S, Frenkel AI, Patlolla
A, Hermann K, Schlögl R, Trunschke A (2013) How strain affects the reactivity of surface
metal oxide catalysts. Angew Chem Int Ed 52:13553–13557
105. Louis C, Che M (1987) EPR investigation of the coordination sphere of Mo 5+ ions on thermally
reduced silica-supported molybdenum catalysts prepared by the grafting method. J Phys Chem
91:2875–2883
106. Chempath S, Zhang Y, Bell AT (2007) DFT studies of the structure and vibrational spectra of
isolated molybdena species supported on silica. J Phys Chem C 111:1291–1298
107. Gregoriades LJ, Döbler J, Sauer J (2010) Oxidation of methanol to formaldehyde on silicasupported molybdena: density functional theory study on models of mononuclear sites. J Phys
Chem C 114:2967–2979
108. Chempath S, Bell AT (2007) A DFT study of the mechanism and kinetics of methane oxidation
to formaldehyde occurring on silica-supported molybdena. J Catal 247:119–126
109. Handzlik J (2005) Metathesis activity and properties of Mo-alkylidene sites differently located
on silica. A density functional theory study. J Phys Chem B 109:20794–20804
110. Handzlik J (2007) Application of the ONIOM (QM/QM) method in the study of molybdena–silica system active in olefin metathesis. Int J Quantum Chem 107:2111–2119
111. Handzlik J (2007) Theoretical investigations of isolated Mo(VI) and Mo(IV) centers of a
molybdena-silica catalyst for olefin metathesis. J Phys Chem C 111:9337–9348
112. Handzlik J, Ogonowski J (2002) DFT study of ethene metathesis proceeding on monomeric
Mo VI centres of MoO 3 /Al 2 O 3 catalyst. The role of the molybdacyclobutane intermediate. J
Mol Catal A: Chem 184:371–377
113. Handzlik J (2004) Metathesis activity of monomeric Mo-methylidene centres on (1 0 0) and
(1 1 0)C surfaces of γ-Al 2 O 3 —a comparative DFT study. Surf Sci 562:101–112
114. Handzlik J, Ogonowski J, Tokarz-Sobieraj R (2005) Dependence of metathesis activity of
Mo-methylidene sites on their location on (1 0 0) γ-Al 2 O 3 —a theoretical study. Catal Today
101:163–173
115. Handzlik J (2007) Properties and metathesis activity of monomeric and dimeric Mo centres
variously located on γ-alumina—a DFT study. Surf Sci 601:2054–2065
116. Handzlik J, Sautet P (2008) Active sites of olefin metathesis on molybdena-alumina system:
a periodic DFT study. J Catal 256:1–14
117. Handzlik J, Czernecki M, Shiga A, ´
Sliwa P (2012) Paired interacting orbitals (PIO) study of
Mo/SiO 2 and Mo/HZSM-5 catalysts for olefin metathesis. Comput Theor Chem 991:174–181