-
1
-
-
14144253467
-
Ethanol in Gasoline: Environmental Impacts and Sustainability Review Article
-
Niven, R. K. Ethanol in Gasoline: Environmental Impacts and Sustainability Review Article Renewable Sustainable Energy Rev. 2005, 9, 535-555
-
(2005)
Renewable Sustainable Energy Rev.
, vol.9
, pp. 535-555
-
-
Niven, R.K.1
-
2
-
-
33744543769
-
Ethylene and Acetaldehyde Production by Selective Oxidation of Ethanol Using Mesoporous V-MCM-41 Catalysts
-
Gucbilmez, Y.; Dogu, T.; Balci, S. Ethylene and Acetaldehyde Production by Selective Oxidation of Ethanol Using Mesoporous V-MCM-41 Catalysts Ind. Eng. Chem. Res. 2006, 45, 3496-3502
-
(2006)
Ind. Eng. Chem. Res.
, vol.45
, pp. 3496-3502
-
-
Gucbilmez, Y.1
Dogu, T.2
Balci, S.3
-
3
-
-
26944447071
-
Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review
-
Haryanto, A.; Fernando, S.; Murali, N.; Adhikari, S. Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review Energy Fuels 2005, 19, 2098-2106
-
(2005)
Energy Fuels
, vol.19
, pp. 2098-2106
-
-
Haryanto, A.1
Fernando, S.2
Murali, N.3
Adhikari, S.4
-
4
-
-
4344704355
-
Oxidation of Alcohols with Molecular Oxygen on Solid Catalysts
-
Mallat, T.; Baiker, A. Oxidation of Alcohols with Molecular Oxygen on Solid Catalysts Chem. Rev. 2004, 104, 3037-3058
-
(2004)
Chem. Rev.
, vol.104
, pp. 3037-3058
-
-
Mallat, T.1
Baiker, A.2
-
5
-
-
79955730478
-
Synthesis of Acetoaldehyde, Acetic Acid, and Others by the Dehydrogenation and Oxidation of Ethanol
-
Takei, T.; Iguchi, N.; Haruta, M. Synthesis of Acetoaldehyde, Acetic Acid, and Others by the Dehydrogenation and Oxidation of Ethanol Catal. Surv. Asia 2011, 15, 80-88
-
(2011)
Catal. Surv. Asia
, vol.15
, pp. 80-88
-
-
Takei, T.1
Iguchi, N.2
Haruta, M.3
-
6
-
-
62349131146
-
Oxidant-Free Dehydrogenation of Alcohols Heterogeneously Catalyzed by Cooperation of Silver Clusters and Acid-Base Sites on Alumina
-
Shimizu, K.; Sugino, K.; Sawabe, K.; Satsuma, A. Oxidant-Free Dehydrogenation of Alcohols Heterogeneously Catalyzed by Cooperation of Silver Clusters and Acid-Base Sites on Alumina Chem. - Eur. J. 2009, 15, 2341-2351
-
(2009)
Chem. - Eur. J.
, vol.15
, pp. 2341-2351
-
-
Shimizu, K.1
Sugino, K.2
Sawabe, K.3
Satsuma, A.4
-
7
-
-
33846357088
-
Oxidic or Metallic Palladium - Which is the Active Phase in Pd-Catalysed Alcohol Oxidation?
-
Grunwaldt, J.-D.; Caravati, M.; Baiker, A. Oxidic or Metallic Palladium-which is the Active Phase in Pd-Catalysed Alcohol Oxidation? J. Phys. Chem. B 2006, 110, 25586-25589
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 25586-25589
-
-
Grunwaldt, J.-D.1
Caravati, M.2
Baiker, A.3
-
8
-
-
76349114492
-
Pd on Carbon Nanotubes for Liquid Phase Alcohol Oxidation
-
Villa, A.; Wang, D.; Dimitratos, N.; Su, D.; Trevisan, V.; Prati, L. Pd on Carbon Nanotubes for Liquid Phase Alcohol Oxidation Catal. Today 2010, 150, 8-15
-
(2010)
Catal. Today
, vol.150
, pp. 8-15
-
-
Villa, A.1
Wang, D.2
Dimitratos, N.3
Su, D.4
Trevisan, V.5
Prati, L.6
-
9
-
-
53849106166
-
Deposition of Gold Clusters on Porous Coordination Polymers by Solid Grinding and their Catalytic Activity in Aerobic Oxidation of Alcohols
-
Ishida, T.; Nagaoka, M.; Akita, T.; Haruta, M. Deposition of Gold Clusters on Porous Coordination Polymers by Solid Grinding and their Catalytic Activity in Aerobic Oxidation of Alcohols Chem. - Eur. J. 2008, 14, 8456-8460
-
(2008)
Chem. - Eur. J.
, vol.14
, pp. 8456-8460
-
-
Ishida, T.1
Nagaoka, M.2
Akita, T.3
Haruta, M.4
-
10
-
-
77955344681
-
Metal-Organic Framework Supported Gold Nanoparticles as a Highly Active Heterogeneous Catalyst for Aerobic Oxidation of Alcohols
-
Liu, H. L.; Liu, Y. L.; Li, Y. W.; Tang, Z. Y.; Jiang, H. F. Metal-Organic Framework Supported Gold Nanoparticles as a Highly Active Heterogeneous Catalyst for Aerobic Oxidation of Alcohols J. Phys. Chem. C 2010, 114, 13362-13369
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 13362-13369
-
-
Liu, H.L.1
Liu, Y.L.2
Li, Y.W.3
Tang, Z.Y.4
Jiang, H.F.5
-
13
-
-
36048983140
-
Controlling Reaction Pathways for Alcohol Dehydration and Dehydrogenation over FeSBA-15 Catalysts
-
Guan, Y.; Li, Y.; van Santen, R. A.; Hensen, E. J. M.; Li, C. Controlling Reaction Pathways for Alcohol Dehydration and Dehydrogenation over FeSBA-15 Catalysts Catal. Lett. 2007, 9, 18-24
-
(2007)
Catal. Lett.
, vol.9
, pp. 18-24
-
-
Guan, Y.1
Li, Y.2
Van Santen, R.A.3
Hensen, E.J.M.4
Li, C.5
-
14
-
-
78649964368
-
Oxidative Dehydrogenation of Ethanol to Acetaldehyde and Ethyl Acetate by Graphite Nanofibers
-
Weinstein, R.; Ferens, A.; Orange, R.; Lemaire, P. Oxidative Dehydrogenation of Ethanol to Acetaldehyde and Ethyl Acetate by Graphite Nanofibers Carbon 2011, 49, 701-707
-
(2011)
Carbon
, vol.49
, pp. 701-707
-
-
Weinstein, R.1
Ferens, A.2
Orange, R.3
Lemaire, P.4
-
15
-
-
0000162785
-
Gold on Carbon as a New Catalyst for Selective Liquid Phase Oxidation of Diols
-
Prati, L.; Rossi, M. Gold on Carbon as a New Catalyst for Selective Liquid Phase Oxidation of Diols J. Catal. 1998, 176, 552-560
-
(1998)
J. Catal.
, vol.176
, pp. 552-560
-
-
Prati, L.1
Rossi, M.2
-
16
-
-
0037423519
-
Gas Phase Oxidation of Alcohols to Aldehydes or Ketones Catalysed by Supported Gold
-
Biella, S.; Rossi, M. Gas Phase Oxidation of Alcohols to Aldehydes or Ketones Catalysed by Supported Gold Chem. Commun. 2003, 378-379
-
(2003)
Chem. Commun.
, pp. 378-379
-
-
Biella, S.1
Rossi, M.2
-
17
-
-
21244462373
-
A Collaborative Effect between Gold and a Support Induces the Selective Oxidation of Alcohols
-
Abad, A.; Concepcion, P.; Corma, A.; Garcia, H. A Collaborative Effect between Gold and a Support Induces the Selective Oxidation of Alcohols Angew. Chem., Int. Ed. 2005, 44, 4066-4069
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 4066-4069
-
-
Abad, A.1
Concepcion, P.2
Corma, A.3
Garcia, H.4
-
18
-
-
84862020750
-
From Woody Biomass Extractives to Health-Promoting Substances: Selective Oxidation of the Lignan Hydroxymatairesinol to Oxomatairesinol over Au, Pd, and Au-Pd Heterogeneous Catalysts
-
Simakova, O. A.; Smolentseva, E.; Estrada, M.; Murzina, E. V.; Beloshapkin, S.; Willfor, S. M.; Simakov, A. V.; Murzin, D. Y. From Woody Biomass Extractives to Health-Promoting Substances: Selective Oxidation of the Lignan Hydroxymatairesinol to Oxomatairesinol over Au, Pd, and Au-Pd Heterogeneous Catalysts J. Catal. 2012, 291, 95-103
-
(2012)
J. Catal.
, vol.291
, pp. 95-103
-
-
Simakova, O.A.1
Smolentseva, E.2
Estrada, M.3
Murzina, E.V.4
Beloshapkin, S.5
Willfor, S.M.6
Simakov, A.V.7
Murzin, D.Y.8
-
19
-
-
65649143019
-
Ethanol Dehydrogenation by Gold Catalysts: The Effect of the Gold Particle Size and the Presence of Oxygen
-
Guan, Y.; Hensen, E. J. M. Ethanol Dehydrogenation by Gold Catalysts: The Effect of the Gold Particle Size and the Presence of Oxygen Appl. Catal. A: Gen. 2009, 361, 49-56
-
(2009)
Appl. Catal. A: Gen.
, vol.361
, pp. 49-56
-
-
Guan, Y.1
Hensen, E.J.M.2
-
21
-
-
70349104257
-
Increased Dispersion of Supported Gold during Methanol Carbonylation Conditions
-
Goguet, A.; Hardacre, C.; Harvey, I.; Narasimharao, K.; Saih, Y.; Sa, J. Increased Dispersion of Supported Gold during Methanol Carbonylation Conditions J. Am. Chem. Soc. 2009, 131, 6973-6975
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 6973-6975
-
-
Goguet, A.1
Hardacre, C.2
Harvey, I.3
Narasimharao, K.4
Saih, Y.5
Sa, J.6
-
22
-
-
79551471285
-
Mechanism of Selective Alcohol Oxidation to Aldehydes on Gold Catalysts: Influence of Surface Roughness on Reactivity
-
Boronat, M.; Corma, A.; Illas, F.; Radilla, J.; Rodenas, T.; Sabater, M. J. Mechanism of Selective Alcohol Oxidation to Aldehydes on Gold Catalysts: Influence of Surface Roughness on Reactivity J. Catal. 2011, 278, 50-58
-
(2011)
J. Catal.
, vol.278
, pp. 50-58
-
-
Boronat, M.1
Corma, A.2
Illas, F.3
Radilla, J.4
Rodenas, T.5
Sabater, M.J.6
-
24
-
-
1142279215
-
Novel Preparation of Gold(I) Carbonyls and Nitrosyls in NaY Zeolite and their Catalytic Activity for NO Reduction with CO
-
Qiu, S.; Ohnishi, R.; Ichikawa, M. Novel Preparation of Gold(I) Carbonyls and Nitrosyls in NaY Zeolite and their Catalytic Activity for NO Reduction with CO J. Chem. Soc., Chem. Commun. 1992, 1425-1427
-
(1992)
J. Chem. Soc., Chem. Commun.
, pp. 1425-1427
-
-
Qiu, S.1
Ohnishi, R.2
Ichikawa, M.3
-
25
-
-
33749681125
-
Formation and Interaction of Carbonyls and Nitrosyls on Gold(I) in ZSM-5 Zeolite Catalytically Active in NO Reduction with CO
-
Qiu, S.; Ohnishi, R.; Ichikawa, M. Formation and Interaction of Carbonyls and Nitrosyls on Gold(I) in ZSM-5 Zeolite Catalytically Active in NO Reduction with CO J. Phys. Chem. 1994, 98, 2719-2721
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 2719-2721
-
-
Qiu, S.1
Ohnishi, R.2
Ichikawa, M.3
-
26
-
-
8744236017
-
I Complexes Bonded to Zeolite NaY: Catalysts for CO Oxidation at 298 K
-
I Complexes Bonded to Zeolite NaY: Catalysts for CO Oxidation at 298 K J. Phys. Chem. B 2004, 108, 16999-17002
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 16999-17002
-
-
Fierro-Gonzalez, J.C.1
Gates, B.C.2
-
27
-
-
0000995439
-
Characterization of Gold(I) in NaY Zeolite and Acidity Generation
-
Salama, T. M.; Shido, T.; Minagawa, H.; Ichikawa, M. Characterization of Gold(I) in NaY Zeolite and Acidity Generation J. Catal. 1995, 152, 322-330
-
(1995)
J. Catal.
, vol.152
, pp. 322-330
-
-
Salama, T.M.1
Shido, T.2
Minagawa, H.3
Ichikawa, M.4
-
29
-
-
84861831986
-
Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study
-
Wannakao, S.; Warakulwit, C.; Kongpatpanich, K.; Probst, M.; Limtrakul, J. Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study ACS Catal. 2012, 2, 986-992
-
(2012)
ACS Catal.
, vol.2
, pp. 986-992
-
-
Wannakao, S.1
Warakulwit, C.2
Kongpatpanich, K.3
Probst, M.4
Limtrakul, J.5
-
31
-
-
84872346268
-
Density Functional Study of the Activity of Gold-Supported ZSM-5 Zeolites for Nitrous Oxide Decomposition
-
Maihom, T.; Wannakao, S.; Boekfa, B.; Limtrakul, J. Density Functional Study of the Activity of Gold-Supported ZSM-5 Zeolites for Nitrous Oxide Decomposition Chem. Phys. Lett. 2013, 556, 217-224
-
(2013)
Chem. Phys. Lett.
, vol.556
, pp. 217-224
-
-
Maihom, T.1
Wannakao, S.2
Boekfa, B.3
Limtrakul, J.4
-
33
-
-
0028531552
-
Electronic, Confinement of Molecules in Microscopic Pores. A New Concept Which Contributes to the Explanation of the Catalytic Activity of Zeolites
-
Zicovich-Wilson, C. M.; Corma, A.; Viruela, P. Electronic, Confinement of Molecules in Microscopic Pores. A New Concept Which Contributes to the Explanation of the Catalytic Activity of Zeolites J. Phys. Chem. B 1994, 98, 10863-10870
-
(1994)
J. Phys. Chem. B
, vol.98
, pp. 10863-10870
-
-
Zicovich-Wilson, C.M.1
Corma, A.2
Viruela, P.3
-
34
-
-
3042660154
-
Alkylation of Benzene with Ethylene over Faujasite Zeolite Investigated by the ONIOM Method
-
Namuangruk, S.; Pantu, P.; Limtrakul, J. Alkylation of Benzene with Ethylene over Faujasite Zeolite Investigated by the ONIOM Method J. Catal. 2004, 225, 523-530
-
(2004)
J. Catal.
, vol.225
, pp. 523-530
-
-
Namuangruk, S.1
Pantu, P.2
Limtrakul, J.3
-
35
-
-
22444431532
-
Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method
-
Namuangruk, S.; Pantu, P.; Limtrakul, J. Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method ChemPhysChem 2005, 6, 1333-1339
-
(2005)
ChemPhysChem
, vol.6
, pp. 1333-1339
-
-
Namuangruk, S.1
Pantu, P.2
Limtrakul, J.3
-
36
-
-
33746499584
-
Structures and Reaction Mechanisms of Cumene Formation via Benzene Alkylation with Propylene in a Newly Synthesized ITQ-24 Zeolite: An Embedded ONIOM Study
-
Jansang, B.; Nanok, T.; Limtrakul, J. Structures and Reaction Mechanisms of Cumene Formation via Benzene Alkylation with Propylene in a Newly Synthesized ITQ-24 Zeolite: An Embedded ONIOM Study J. Phys. Chem. B 2006, 110, 12626-12631
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 12626-12631
-
-
Jansang, B.1
Nanok, T.2
Limtrakul, J.3
-
37
-
-
33846389371
-
Structures and Reaction Mechanisms of Propene Oxide Isomerization on H-ZSM-5: An ONIOM Study
-
Namuangruk, S.; Khongpracha, P.; Pantu, P.; Limtrakul, J. Structures and Reaction Mechanisms of Propene Oxide Isomerization on H-ZSM-5: An ONIOM Study J. Phys. Chem. B 2006, 110, 25950-25957
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 25950-25957
-
-
Namuangruk, S.1
Khongpracha, P.2
Pantu, P.3
Limtrakul, J.4
-
38
-
-
54249148577
-
Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5
-
Hansen, N.; Brüggemann, T.; Bell, A. T.; Keil, F. J. Theoretical Investigation of Benzene Alkylation with Ethene over H-ZSM-5 J. Phys. Chem. C 2008, 112, 15402-15411
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 15402-15411
-
-
Hansen, N.1
Brüggemann, T.2
Bell, A.T.3
Keil, F.J.4
-
39
-
-
77955826106
-
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
-
Hansen, N.; Kerber, T.; Sauer, J.; Bell, A. T.; Keil, F. J. Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study J. Am. Chem. Soc. 2010, 132, 11525-11538
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 11525-11538
-
-
Hansen, N.1
Kerber, T.2
Sauer, J.3
Bell, A.T.4
Keil, F.J.5
-
40
-
-
84887970196
-
Stability of the Reaction Intermediates of Ethylbenzene Disproportionation over Medium-Pore Zeolites with Different Framework Topologies: A Theoretical Investigation
-
Yi, X.; Byun, Y.; Chu, Y.; Zheng, A.; Hong, S. B.; Deng, F. Stability of the Reaction Intermediates of Ethylbenzene Disproportionation over Medium-Pore Zeolites with Different Framework Topologies: A Theoretical Investigation J. Phys. Chem. C 2013, 117, 23626-23637
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 23626-23637
-
-
Yi, X.1
Byun, Y.2
Chu, Y.3
Zheng, A.4
Hong, S.B.5
Deng, F.6
-
41
-
-
84887891630
-
β-Scission of Olefins on Acidic Zeolites: A Periodic PBE-D Study in H-ZSM-5
-
Mazar, M. N.; Al-Hashimi, S.; Cococcioni, M.; Bhan, A. β-Scission of Olefins on Acidic Zeolites: A Periodic PBE-D Study in H-ZSM-5 J. Phys. Chem. C 2013, 117, 23609-23620
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 23609-23620
-
-
Mazar, M.N.1
Al-Hashimi, S.2
Cococcioni, M.3
Bhan, A.4
-
42
-
-
77951926622
-
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n -Hexane Cracking: A Density Functional Theory Study
-
Maihom, T.; Pantu, P.; Tachakritikul, C.; Probst, M.; Limtrakul, J. Effect of the Zeolite Nanocavity on the Reaction Mechanism of n -Hexane Cracking: A Density Functional Theory Study J. Phys. Chem. C 2010, 114, 7850-7856
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 7850-7856
-
-
Maihom, T.1
Pantu, P.2
Tachakritikul, C.3
Probst, M.4
Limtrakul, J.5
-
43
-
-
84858123759
-
Skeletal Isomerization of 1-Butene over Ferrierite Zeolite: A Quantum Chemical Analysis of Structures and Reaction Mechanisms
-
Wattanakit, C.; Nokbin, S.; Boekfa, B.; Pantu, P.; Limtrakul, J. Skeletal Isomerization of 1-Butene over Ferrierite Zeolite: A Quantum Chemical Analysis of Structures and Reaction Mechanisms J. Phys. Chem. C 2012, 116, 5654-5663
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 5654-5663
-
-
Wattanakit, C.1
Nokbin, S.2
Boekfa, B.3
Pantu, P.4
Limtrakul, J.5
-
44
-
-
84872357575
-
Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite
-
Maihom, T.; Khongpracha, P.; Sirijaraensre, J.; Limtrakul, J. Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite ChemPhysChem 2013, 14, 101-107
-
(2013)
ChemPhysChem
, vol.14
, pp. 101-107
-
-
Maihom, T.1
Khongpracha, P.2
Sirijaraensre, J.3
Limtrakul, J.4
-
45
-
-
31144441067
-
2 Oxidative Addition
-
2 Oxidative Addition J. Phys. Chem. A 1996, 100, 19357-19363
-
(1996)
J. Phys. Chem. A
, vol.100
, pp. 19357-19363
-
-
Svensson, M.1
Humbel, S.2
Froese, R.D.J.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
46
-
-
51049090165
-
Theoretical Study on Structures and Reaction Mechanisms of Ethylene Oxide Hydration over H-ZSM-5: Ethylene Glycol Formation
-
Maihom, T.; Namuangruk, S.; Nanok, T.; Limtrakul, J. Theoretical Study on Structures and Reaction Mechanisms of Ethylene Oxide Hydration over H-ZSM-5: Ethylene Glycol Formation J. Phys. Chem. C 2008, 112, 12914-12920
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 12914-12920
-
-
Maihom, T.1
Namuangruk, S.2
Nanok, T.3
Limtrakul, J.4
-
47
-
-
65549113589
-
Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study
-
Maihom, T.; Boekfa, B.; Sirijaraensre, J.; Nanok, T.; Probst, M.; Limtrakul, J. Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study J. Phys. Chem. C 2009, 113, 6654-6662
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 6654-6662
-
-
Maihom, T.1
Boekfa, B.2
Sirijaraensre, J.3
Nanok, T.4
Probst, M.5
Limtrakul, J.6
-
48
-
-
70349155794
-
Mechanistic Investigation on 1,5-to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic beta Zeolite: ONIOM Study with an M06-L Functional
-
Kumsapaya, C.; Bobuatong, K.; Khongpracha, P.; Tantirungrotechai, Y.; Limtrakul, J. Mechanistic Investigation on 1,5-to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic beta Zeolite: ONIOM Study with an M06-L Functional J. Phys. Chem. C 2009, 113, 16128-16137
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 16128-16137
-
-
Kumsapaya, C.1
Bobuatong, K.2
Khongpracha, P.3
Tantirungrotechai, Y.4
Limtrakul, J.5
-
49
-
-
33750368500
-
Theoretical Study on the Alteration of Fundamental Zeolite Properties by Methylene Functionalization
-
Lesthaeghe, D.; Delcour, G.; Van Speybroeck, V.; Marin, G. B.; Waroquier, M. Theoretical Study on the Alteration of Fundamental Zeolite Properties by Methylene Functionalization Microporous Mesoporous Mater. 2006, 96, 350-356
-
(2006)
Microporous Mesoporous Mater.
, vol.96
, pp. 350-356
-
-
Lesthaeghe, D.1
Delcour, G.2
Van Speybroeck, V.3
Marin, G.B.4
Waroquier, M.5
-
50
-
-
51049121373
-
Brønsted Acid Catalyzed Cyclization of C7 and C8 Dienes in HZSM-5: A Hybrid QM/MM Study and Comparison with C6 Diene Cyclization
-
Joshi, Y. V.; Thomson, K. T. Brønsted Acid Catalyzed Cyclization of C7 and C8 Dienes in HZSM-5: A Hybrid QM/MM Study and Comparison with C6 Diene Cyclization J. Phys. Chem. C 2008, 112, 12825-12833
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 12825-12833
-
-
Joshi, Y.V.1
Thomson, K.T.2
-
51
-
-
77950588770
-
A Two-Layer ONIOM Study on Initial Reactions of Catalytic Cracking of 1-Butene to Produce Propene and Ethene over HZSM-5 and HFAU Zeolites
-
Sun, Y. X.; Yang, J.; Zhao, L. F.; Dai, J. X.; Sun, H. A Two-Layer ONIOM Study on Initial Reactions of Catalytic Cracking of 1-Butene to Produce Propene and Ethene over HZSM-5 and HFAU Zeolites J. Phys. Chem. C 2010, 114, 5975-5984
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 5975-5984
-
-
Sun, Y.X.1
Yang, J.2
Zhao, L.F.3
Dai, J.X.4
Sun, H.5
-
52
-
-
73349087847
-
The Tert-Butyl Cation on Zeolite Y: A Theoretical and Experimental Study
-
Rosenbach, N.; dos Santos, A. P. A.; Franco, M.; Mota, C. J. A. The Tert-Butyl Cation on Zeolite Y: A Theoretical and Experimental Study Chem. Phys. Lett. 2010, 485, 124-128
-
(2010)
Chem. Phys. Lett.
, vol.485
, pp. 124-128
-
-
Rosenbach, N.1
Dos Santos, A.P.A.2
Franco, M.3
Mota, C.J.A.4
-
53
-
-
77950261499
-
Assembly of Cyclic Hydrocarbons from Ethene and Propene in Acid Zeolite Catalysis to Produce Active Catalytic Sites for MTO Conversion
-
Vandichel, M.; Lesthaeghe, D.; Van der Mynsbrugge, J.; Waroquier, M.; van Speybroeck, V. Assembly of Cyclic Hydrocarbons from Ethene and Propene in Acid Zeolite Catalysis to Produce Active Catalytic Sites for MTO Conversion J. Catal. 2010, 271, 67-78
-
(2010)
J. Catal.
, vol.271
, pp. 67-78
-
-
Vandichel, M.1
Lesthaeghe, D.2
Van Der Mynsbrugge, J.3
Waroquier, M.4
Van Speybroeck, V.5
-
54
-
-
79954423527
-
DFT Study on the Accommodation and Role of la Species in ZSM-5 Zeolite
-
Li, Y.; Liu, H.; Zhu, J.; He, P.; Wang, P.; Tian, H. DFT Study on the Accommodation and Role of La Species in ZSM-5 Zeolite Microporous Mesoporous Mater. 2011, 142, 621-628
-
(2011)
Microporous Mesoporous Mater.
, vol.142
, pp. 621-628
-
-
Li, Y.1
Liu, H.2
Zhu, J.3
He, P.4
Wang, P.5
Tian, H.6
-
55
-
-
84857401658
-
Shape-selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study
-
Nie, X.; Janik, M. J.; Guo, X.; Song, C. S. Shape-selective Methylation of 2-Methylnaphthalene with Methanol over H-ZSM-5 Zeolite: A Computational Study J. Phys. Chem. C 2012, 116, 4071-4082
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 4071-4082
-
-
Nie, X.1
Janik, M.J.2
Guo, X.3
Song, C.S.4
-
56
-
-
47149115671
-
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
-
Zhao, Y.; Truhlar, D. G. Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods J. Phys. Chem. C 2008, 112, 6860-6868
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 6860-6868
-
-
Zhao, Y.1
Truhlar, D.G.2
-
57
-
-
40549127108
-
Density Functionals with Broad Applicability in Chemistry
-
Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 157-167
-
-
Zhao, Y.1
Truhlar, D.G.2
-
58
-
-
71549150928
-
Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme
-
Boekfa, B.; Choomwattana, S.; Khongpracha, P.; Limtrakul, J. Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme Langmuir 2009, 25, 12990-12999
-
(2009)
Langmuir
, vol.25
, pp. 12990-12999
-
-
Boekfa, B.1
Choomwattana, S.2
Khongpracha, P.3
Limtrakul, J.4
-
59
-
-
79951661558
-
Adsorption and Tautomerization Reaction of Acetone on Acidic Zeolites: The Confinement Effect in Different Types of Zeolites
-
Boekfa, B.; Pantu, P.; Probst, M.; Limtrakul, J. Adsorption and Tautomerization Reaction of Acetone on Acidic Zeolites: The Confinement Effect in Different Types of Zeolites J. Phys. Chem. C 2010, 114, 15061-15067
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 15061-15067
-
-
Boekfa, B.1
Pantu, P.2
Probst, M.3
Limtrakul, J.4
-
61
-
-
78650183250
-
Structures and Energetics of the Methylation of 2-Methylnaphthalene with Methanol over H-BEA Zeolite
-
Bobuatong, K.; Probst, M.; Limtrakul, J. Structures and Energetics of the Methylation of 2-Methylnaphthalene with Methanol over H-BEA Zeolite J. Phys. Chem. C 2010, 114, 21611-21617
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 21611-21617
-
-
Bobuatong, K.1
Probst, M.2
Limtrakul, J.3
-
62
-
-
80855139895
-
Density Functional Theory Study of the Carbonyl-Ene Reaction of Encapsulated Formaldehyde in Cu(I), Ag(I), and Au(I) Exchanged FAU Zeolites
-
Wannakao, S.; Khongpracha, P.; Limtrakul, J. Density Functional Theory Study of the Carbonyl-Ene Reaction of Encapsulated Formaldehyde in Cu(I), Ag(I), and Au(I) Exchanged FAU Zeolites J. Phys. Chem. A 2011, 115, 12486-12492
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 12486-12492
-
-
Wannakao, S.1
Khongpracha, P.2
Limtrakul, J.3
-
63
-
-
79952683326
-
Metal Alkoxide Functionalization in Metal-Organic Frameworks for Enhanced Ambient Temperature Hydrogen Storage
-
Getman, R. B.; Miller, J. H.; Wang, K.; Snurr, R. Q. Metal Alkoxide Functionalization in Metal-Organic Frameworks for Enhanced Ambient Temperature Hydrogen Storage J. Phys. Chem. C 2011, 115, 2066-2075
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 2066-2075
-
-
Getman, R.B.1
Miller, J.H.2
Wang, K.3
Snurr, R.Q.4
-
64
-
-
84855707392
-
Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study
-
Maihom, T.; Choomwattana, S.; Khongpracha, P.; Probst, M.; Limtrakul, J. Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study ChemPhysChem 2012, 13, 245-249
-
(2012)
ChemPhysChem
, vol.13
, pp. 245-249
-
-
Maihom, T.1
Choomwattana, S.2
Khongpracha, P.3
Probst, M.4
Limtrakul, J.5
-
66
-
-
84892695534
-
4
-
4 J. Am. Chem. Soc. 2014, 136, 698-704
-
(2014)
J. Am. Chem. Soc.
, vol.136
, pp. 698-704
-
-
Lee, K.1
Isley, W.C.2
Dzubak, A.L.3
Verma, P.4
Stoneburner, S.J.5
Lin, L.C.6
Howe, J.D.7
Bloch, E.D.8
Reed, D.A.9
Hudson, M.R.10
Brown, C.M.11
Long, J.R.12
Neaton, J.B.13
Smit, B.14
Cramer, C.J.15
Truhlar, D.G.16
Gagliardi, L.17
-
67
-
-
24444449143
-
On the Location and Disorder of the Tetrapropylammonium (TPA) ion in Zeolite ZSM-5 with Improved Framework Accuracy
-
van Koningsveld, H.; Bekkum, H. v.; Jansen, J. C. On the Location and Disorder of the Tetrapropylammonium (TPA) ion in Zeolite ZSM-5 with Improved Framework Accuracy Acta Crystallogr., B 1987, 43, 127-132
-
(1987)
Acta Crystallogr., B
, vol.43
, pp. 127-132
-
-
Van Koningsveld, H.1
Bekkum, H.V.2
Jansen, J.C.3
-
68
-
-
0041857031
-
Relativistic and Correlation Effects for Element 105 (Hahnium, Ha). A Comparative Study of M and MO (M = Nb, Ta, Ha) using Energy-Adjusted ab initio Pseudopotentials
-
Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. Relativistic and Correlation Effects for Element 105 (Hahnium, Ha). A Comparative Study of M and MO (M = Nb, Ta, Ha) using Energy-Adjusted ab initio Pseudopotentials J. Phys. Chem. 1993, 97, 5852-5859
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 5852-5859
-
-
Dolg, M.1
Stoll, H.2
Preuss, H.3
Pitzer, R.M.4
-
69
-
-
0011083499
-
Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
70
-
-
84986439201
-
Optimization of Equilibrium Geometries and Transition Structures
-
Schlegel, H. B. Optimization of Equilibrium Geometries and Transition Structures J. Comput. Chem. 1982, 3, 214-218
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 214-218
-
-
Schlegel, H.B.1
-
71
-
-
75749083809
-
-
Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A02; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09, Revision A02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
72
-
-
84861917547
-
Imaging Isolated Gold Atom Catalytic Sites in Zeolite NaY
-
Lu, J.; Aydin, C.; Browning, N. D.; Gates, B. C. Imaging Isolated Gold Atom Catalytic Sites in Zeolite NaY Angew. Chem., Int. Ed. 2012, 51, 5842-5846
-
(2012)
Angew. Chem., Int. Ed.
, vol.51
, pp. 5842-5846
-
-
Lu, J.1
Aydin, C.2
Browning, N.D.3
Gates, B.C.4
-
73
-
-
33749683774
-
Theoretical Study on Silver- and Gold-Loaded Zeolite Catalysts: Thermodynamics and IR Spectroscopy
-
Sierraalta, A.; Hernandez-Andara, R.; Ehrmann, E. Theoretical Study on Silver- and Gold-Loaded Zeolite Catalysts: Thermodynamics and IR Spectroscopy J. Phys. Chem. B 2006, 110, 17912-17917
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 17912-17917
-
-
Sierraalta, A.1
Hernandez-Andara, R.2
Ehrmann, E.3
-
74
-
-
79961021120
-
C-H bond Activation of Methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) Clusters: A Density Functional Theory Study
-
Fellah, M. F.; Onal, I. C-H bond Activation of Methane on M- and MO-ZSM-5 (M = Ag, Au, Cu, Rh and Ru) Clusters: A Density Functional Theory Study Catal. Today 2011, 171, 52-59
-
(2011)
Catal. Today
, vol.171
, pp. 52-59
-
-
Fellah, M.F.1
Onal, I.2
-
76
-
-
84881271153
-
A Water-Promoted Mechanism of Alcohol Oxidation on a Au(111) Surface: Understanding the Catalytic Behavior of Bulk Gold
-
Chang, C. R.; Yang, X. F.; Long, B.; Li, J. A Water-Promoted Mechanism of Alcohol Oxidation on a Au(111) Surface: Understanding the Catalytic Behavior of Bulk Gold ACS Catal. 2013, 3, 1693-1699
-
(2013)
ACS Catal.
, vol.3
, pp. 1693-1699
-
-
Chang, C.R.1
Yang, X.F.2
Long, B.3
Li, J.4
-
77
-
-
79952307934
-
Theoretical Study of O-Assisted Selective Coupling of Methanol on Au(111)
-
Xu, B.; Haubrich, J.; Baker, A. T.; Kaxiras, E.; Friend, C. M. Theoretical Study of O-Assisted Selective Coupling of Methanol on Au(111) J. Phys. Chem. C 2011, 115, 3703-3708
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 3703-3708
-
-
Xu, B.1
Haubrich, J.2
Baker, A.T.3
Kaxiras, E.4
Friend, C.M.5
-
78
-
-
80053921888
-
CH versus OH Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors
-
Michel, C.; Auneau, F.; Delbecq, F.; Sautet, P. CH versus OH Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors ACS Catal. 2011, 1, 1430-1440
-
(2011)
ACS Catal.
, vol.1
, pp. 1430-1440
-
-
Michel, C.1
Auneau, F.2
Delbecq, F.3
Sautet, P.4
-
79
-
-
78650182275
-
Density Functional Study of Ethanol Decomposition on Rh(111)
-
Li, M.; Guo, W.; Jiang, R.; Zhao, L.; Lu, X.; Zhu, H.; Fu, D.; Shan, H. Density Functional Study of Ethanol Decomposition on Rh(111) J. Phys. Chem. C 2010, 114, 21493-21503
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 21493-21503
-
-
Li, M.1
Guo, W.2
Jiang, R.3
Zhao, L.4
Lu, X.5
Zhu, H.6
Fu, D.7
Shan, H.8
-
80
-
-
84863159552
-
Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study
-
Ma, Y.; Hernandez, L.; Guadarrama-Perez, C.; Balbuena, P. B. Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study J. Phys. Chem. A 2012, 116, 1409-1416
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 1409-1416
-
-
Ma, Y.1
Hernandez, L.2
Guadarrama-Perez, C.3
Balbuena, P.B.4
-
81
-
-
77953523685
-
Density Functional Theory Studies of the Structure Sensitivity of Ethanol Oxidation on Palladium Surfaces
-
Wang, E. D.; Xu, J. B.; Zhao, T. S. Density Functional Theory Studies of the Structure Sensitivity of Ethanol Oxidation on Palladium Surfaces J. Phys. Chem. C 2010, 114, 10489-10497
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 10489-10497
-
-
Wang, E.D.1
Xu, J.B.2
Zhao, T.S.3
-
82
-
-
14544279274
-
Experimental and DFT Studies of the Conversion of Ethanol and Acetic Acid on PtSn-Based Catalysts
-
Alcala, R.; Shabaker, J. W.; Huber, G. W.; Sanchez-Castillo, M. A.; Dumesic, J. A. Experimental and DFT Studies of the Conversion of Ethanol and Acetic Acid on PtSn-Based Catalysts J. Phys. Chem. B 2005, 109, 2074-2085
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 2074-2085
-
-
Alcala, R.1
Shabaker, J.W.2
Huber, G.W.3
Sanchez-Castillo, M.A.4
Dumesic, J.A.5
-
83
-
-
34648825241
-
Dehydrogenation of Light Alkanes over Isolated Gallyl Ions in Ga/ZSM-5 Zeolites
-
Pidko, E. A.; Hensen, E. J. M.; van Santen, R. A. Dehydrogenation of Light Alkanes over Isolated Gallyl Ions in Ga/ZSM-5 Zeolites J. Phys. Chem. C 2007, 111, 13068-13075
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 13068-13075
-
-
Pidko, E.A.1
Hensen, E.J.M.2
Van Santen, R.A.3
-
84
-
-
79961028124
-
1+ Sites in Fe-ZSM-5 Zeolite: A Density Functional Theory Study
-
1+ Sites in Fe-ZSM-5 Zeolite: A Density Functional Theory Study J. Catal. 2011, 282, 191-200
-
(2011)
J. Catal.
, vol.282
, pp. 191-200
-
-
Fellah, M.F.1
-
85
-
-
70349786285
-
Selectivity Control in Gold-Mediated Esterification of Methanol
-
Xu, B.; Liu, X.; Haubrich, J.; Madix, R. J.; Friend, C. M. Selectivity Control in Gold-Mediated Esterification of Methanol Angew. Chem., Int. Ed. 2009, 48, 4206-4209
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 4206-4209
-
-
Xu, B.1
Liu, X.2
Haubrich, J.3
Madix, R.J.4
Friend, C.M.5
-
86
-
-
42649089188
-
Surface Chemistry of Methanol on Clean and Atomic Oxygen Pre-Covered Au(111)
-
Gong, J.; Flaherty, D. W.; Ojifinni, R. A.; White, J. M.; Mullins, C. B. Surface Chemistry of Methanol on Clean and Atomic Oxygen Pre-Covered Au(111) J. Phys. Chem. C 2008, 112, 5501-5509
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 5501-5509
-
-
Gong, J.1
Flaherty, D.W.2
Ojifinni, R.A.3
White, J.M.4
Mullins, C.B.5
|