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Volumn 117, Issue 19, 2013, Pages 9791-9800

Activation and catalytic dehydrogenation of methane on small Pd x+ and PdxO+ clusters

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; C-C BOND FORMATION; CATALYTIC DEHYDROGENATION; CATALYTIC REACTION MECHANISM; CO-OPERATIVE EFFECTS; METHANE DEHYDROGENATIONS; TEMPERATURE DEPENDENT; TEMPERATURE-DEPENDENT ADSORPTION;

EID: 84878036704     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp312852r     Document Type: Article
Times cited : (48)

References (52)
  • 1
    • 0003999733 scopus 로고
    • John Wiley & Sons, Inc. New York, Singapore.
    • Gates, B. C. Catalytic Chemistry; John Wiley & Sons, Inc.: New York, Singapore, 1992.
    • (1992) Catalytic Chemistry
    • Gates, B.C.1
  • 2
    • 9944258407 scopus 로고    scopus 로고
    • Organometallic Alkane CH Activation
    • Crabtree, R. H. Organometallic Alkane CH Activation J. Organomet. Chem. 2004, 689, 4083-4091
    • (2004) J. Organomet. Chem. , vol.689 , pp. 4083-4091
    • Crabtree, R.H.1
  • 3
    • 79952969475 scopus 로고    scopus 로고
    • Chemistry with Methane: Concepts Rather than Recipes
    • Schwarz, H. Chemistry with Methane: Concepts Rather than Recipes Angew. Chem., Int. Ed. 2011, 50, 10096-10115
    • (2011) Angew. Chem., Int. Ed. , vol.50 , pp. 10096-10115
    • Schwarz, H.1
  • 5
    • 0000414269 scopus 로고
    • Reactions of Neutral Palladium Atoms in the Gas Phase: Formation of Stable Pd(alkane) Complexes at 300 K
    • Carroll, J. J.; Weisshaar, J. C. Reactions of Neutral Palladium Atoms in the Gas Phase: Formation of Stable Pd(alkane) Complexes at 300 K J. Am. Chem. Soc. 1993, 115, 800-801
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 800-801
    • Carroll, J.J.1    Weisshaar, J.C.2
  • 6
    • 0000365588 scopus 로고
    • Gas Phase Reactions of Second-Row Transition Metal Atoms with Small Hydrocarbons: Experiment and Theory
    • Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Gas Phase Reactions of Second-Row Transition Metal Atoms with Small Hydrocarbons: Experiment and Theory J. Phys. Chem. 1995, 99, 13955-13969
    • (1995) J. Phys. Chem. , vol.99 , pp. 13955-13969
    • Carroll, J.J.1    Haug, K.L.2    Weisshaar, J.C.3    Blomberg, M.R.A.4    Siegbahn, P.E.M.5    Svensson, M.6
  • 7
    • 0000322089 scopus 로고
    • Mechanisms for the Reactions between Methane and the Neutral Transition Metal Atoms from Yttrium to Palladium
    • Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. Mechanisms for the Reactions between Methane and the Neutral Transition Metal Atoms from Yttrium to Palladium J. Am. Chem. Soc. 1992, 114, 6095-6102
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 6095-6102
    • Blomberg, M.R.A.1    Siegbahn, P.E.M.2    Svensson, M.3
  • 8
    • 0035448720 scopus 로고    scopus 로고
    • Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance of relativistic effects in DFT calculations
    • DOI 10.1063/1.1388040
    • Diefenbach, A.; Bickelhaupt, F. M. Oxidative Addition of Pd to C-H, C-C and C-Cl Bonds: Importance of Relativistic Effects in DFT Calculations J. Chem. Phys. 2001, 115, 4030-4040 (Pubitemid 32841404)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.9 , pp. 4030-4040
    • Diefenbach, A.1    Bickelhaupt, F.M.2
  • 13
    • 33748586444 scopus 로고
    • Reaction of Second-Row Transition-Metal Cations with Methane
    • Blomberg, M. R. A.; Siegahn, P. E. M.; Svensson, M. Reaction of Second-Row Transition-Metal Cations with Methane J. Phys. Chem. 1994, 98, 2062-2071
    • (1994) J. Phys. Chem. , vol.98 , pp. 2062-2071
    • Blomberg, M.R.A.1    Siegahn, P.E.M.2    Svensson, M.3
  • 14
    • 1542502110 scopus 로고
    • A Theoretical Study of the Reactivity of Pd Clusters with Methane
    • Blomberg, M. R. A.; Siegahn, P. E. M.; Svensson, M. A Theoretical Study of the Reactivity of Pd Clusters with Methane J. Phys. Chem. 1992, 96, 5783-5789
    • (1992) J. Phys. Chem. , vol.96 , pp. 5783-5789
    • Blomberg, M.R.A.1    Siegahn, P.E.M.2    Svensson, M.3
  • 15
    • 0031008291 scopus 로고    scopus 로고
    • Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations
    • DOI 10.1016/S1381-1169(97)80042-8, PII S1381116996004645
    • Broclawik, E.; Haber, J.; Endou, A.; Stirling, A.; Yamauchi, R.; Kubo, M.; Miyamoto, A. Electronic Structure and Adsorption Properties of Precious Metals and Their Oxides: Density Functional Calculations J. Mol. Catal. A 1997, 119, 35-44 (Pubitemid 27266196)
    • (1997) Journal of Molecular Catalysis A: Chemical , vol.119 , Issue.1-3 , pp. 35-44
    • Broclawik, E.1    Haber, J.2    Endou, A.3    Stirling, A.4    Yamauchi, R.5    Kubo, M.6    Miyamoto, A.7
  • 16
    • 80053542054 scopus 로고    scopus 로고
    • Methane Activation and Partial Oxidation on Free Gold and Palladium Clusters: Mechanistic Insights into Cooperative and Highly Selective Cluster Catalysis
    • Lang, S. M.; Bernhardt, T. M. Methane Activation and Partial Oxidation on Free Gold and Palladium Clusters: Mechanistic Insights into Cooperative and Highly Selective Cluster Catalysis Faraday Discuss. 2011, 152, 337-351
    • (2011) Faraday Discuss. , vol.152 , pp. 337-351
    • Lang, S.M.1    Bernhardt, T.M.2
  • 18
    • 17044405173 scopus 로고    scopus 로고
    • Gas-phase kinetics and catalytic reactions of small silver and gold clusters
    • DOI 10.1016/j.ijms.2004.12.015
    • Bernhardt, T. M. Gas Phase Reaction Kinetics of Small Gold and Silver Clusters Int. J. Mass Spectrom. 2005, 243, 1-29 (Pubitemid 40500390)
    • (2005) International Journal of Mass Spectrometry , vol.243 , Issue.1 , pp. 1-29
    • Bernhardt, T.M.1
  • 21
    • 0004165224 scopus 로고
    • 3 rd ed. HarperCollins: New York.
    • Laidler, K. J. Chemical Kinetics, 3 rd ed.; HarperCollins: New York, 1987.
    • (1987) Chemical Kinetics
    • Laidler, K.J.1
  • 24
    • 65649122336 scopus 로고    scopus 로고
    • DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd
    • Andersin, J.; Lopez, N.; Honkala, K. DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd J. Phys. Chem. C 2009, 113, 8278-8286
    • (2009) J. Phys. Chem. C , vol.113 , pp. 8278-8286
    • Andersin, J.1    Lopez, N.2    Honkala, K.3
  • 26
    • 33846342094 scopus 로고    scopus 로고
    • The adsorption of ethylene on Au/Pd(1 1 1) alloy surfaces
    • DOI 10.1016/j.susc.2006.10.039, PII S0039602806011216
    • Calaza, F.; Gao, F.; Li, Z.; Tysoe, W. T. The Adsorption of Ethylene on Au/Pd(111) Alloy Surfaces Surf. Sci. 2007, 601, 714-722 (Pubitemid 46136332)
    • (2007) Surface Science , vol.601 , Issue.3 , pp. 714-722
    • Calaza, F.1    Gao, F.2    Li, Z.3    Tysoe, W.T.4
  • 27
    • 0037035986 scopus 로고    scopus 로고
    • Correlation of Adsorption Energy with Surface Structure: Ethylene Adsorption on Pd Surfaces
    • Ge, Q.; Neurock, M. Correlation of Adsorption Energy with Surface Structure: Ethylene Adsorption on Pd Surfaces Chem. Phys. Lett. 2002, 358, 377-382
    • (2002) Chem. Phys. Lett. , vol.358 , pp. 377-382
    • Ge, Q.1    Neurock, M.2
  • 28
    • 61649087892 scopus 로고    scopus 로고
    • Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations
    • Moskaleva, L. V.; Chen, Z.-X.; Aleksandrov, H. A.; Mohammed, A. B.; Sun, Q.; Rösch, N. Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations J. Phys. Chem. C 2009, 113, 2512-2520
    • (2009) J. Phys. Chem. C , vol.113 , pp. 2512-2520
    • Moskaleva, L.V.1    Chen, Z.-X.2    Aleksandrov, H.A.3    Mohammed, A.B.4    Sun, Q.5    Rösch, N.6
  • 29
    • 0242662346 scopus 로고    scopus 로고
    • Re-Evaluation of the Adsorption Mode of Ethene on the {111} Surface of Palladium Using Density Functional Theory
    • Watson, G. W.; Fearon, J. Re-Evaluation of the Adsorption Mode of Ethene on the {111} Surface of Palladium Using Density Functional Theory Surf. Sci. 2003, 547, L853-L858
    • (2003) Surf. Sci. , vol.547
    • Watson, G.W.1    Fearon, J.2
  • 30
    • 0035877173 scopus 로고    scopus 로고
    • The adsorption of ethylene on the (100) surfaces of platinum, palladium and nickel: A DFT study
    • DOI 10.1016/S0166-1280(00)00846-0, PII S0166128000008460
    • Bernardo, C. G. P. M.; Gomes, J. A. N. F. The Adsorption of Ethylene on the (100) Surfaces of Platinum, Palladium and Nickel: A DFT Study J. Mol. Struct.: Theochem 2001, 542, 263-271 (Pubitemid 32416478)
    • (2001) Journal of Molecular Structure: THEOCHEM , vol.542 , pp. 263-271
    • Bernardo, C.G.P.M.1    Gomes, J.A.N.F.2
  • 32
    • 0030568459 scopus 로고    scopus 로고
    • Density functional study of ethylene adsorption on palladium clusters
    • Fahmi, A.; van Santen, R. A. Density Functional Study of Ethylene Adsorption on Palladium Clusters J. Phys. Chem. 1996, 100, 5676-5680 (Pubitemid 126790431)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.14 , pp. 5676-5680
    • Fahmi, A.1    Van Santen, R.A.2
  • 33
    • 77249130960 scopus 로고    scopus 로고
    • Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters
    • Lyalin, A.; Taketsugu, T. Adsorption of Ethylene on Neutral, Anionic, and Cationic Gold Clusters J. Phys. Chem. C 2010, 114, 2484-2493
    • (2010) J. Phys. Chem. C , vol.114 , pp. 2484-2493
    • Lyalin, A.1    Taketsugu, T.2
  • 34
    • 67651183969 scopus 로고    scopus 로고
    • Theoretical Studies of the Interactions of Ethylene and Formaldehyde with Gold Clusters
    • Kang, G.-J.; Chen, Z.-X.; Li, Z. Theoretical Studies of the Interactions of Ethylene and Formaldehyde with Gold Clusters J. Chem. Phys. 2009, 131, 034710
    • (2009) J. Chem. Phys. , vol.131 , pp. 034710
    • Kang, G.-J.1    Chen, Z.-X.2    Li, Z.3
  • 36
  • 38
    • 77958002274 scopus 로고    scopus 로고
    • + the Least Efficient Cationic Cluster in Activating the C-H Bond in Methane? Two-State Reaction Computational Investigation
    • + the Least Efficient Cationic Cluster in Activating the C-H Bond in Methane? Two-State Reaction Computational Investigation J. Phys. Chem. C 2010, 114, 17610-17620
    • (2010) J. Phys. Chem. C , vol.114 , pp. 17610-17620
    • Lv, L.L.1    Wang, Y.C.2    Wang, Q.3    Liu, H.W.4
  • 42
    • 0030602733 scopus 로고    scopus 로고
    • Influence of preadsorbed oxygen on activated chemisorption of methane on Pd(110)
    • PII S0009261496005544
    • Valden, M.; Pere, J.; Xiang, N.; Pessa, M. Influence of Preadsorbed Oxygen on Activated Chemisorption of Methane on Pd(110) Chem. Phys. Lett. 1996, 257, 289-296 (Pubitemid 126160007)
    • (1996) Chemical Physics Letters , vol.257 , Issue.3-4 , pp. 289-296
    • Valden, M.1    Pere, J.2    Xiang, N.3    Pessa, M.4
  • 43
    • 0031117634 scopus 로고    scopus 로고
    • Activated adsorption of methane on clean and oxygen-modified Pt{111} and Pd{110}
    • PII S0039602896014628
    • Valden, M.; Pere, J.; Hirsimäki, M.; Suhonen, S.; Pessa, M. Activated Adsorption of Methane on Clean and Oxygen-Modified Pt(111) and Pd(110) Surf. Sci. 1997, 377-379, 605-609 (Pubitemid 127389091)
    • (1997) Surface Science , vol.377-379 , pp. 605-609
    • Valden, M.1    Pere, J.2    Hirsimaki, M.3    Suhonen, S.4    Pessa, M.5
  • 44
    • 42649131011 scopus 로고    scopus 로고
    • C-H Bond Activation over Metal Oxides: A New Insight into the Dissociation Kinetics from Density Functional Theory
    • Li, H.-Y.; Guo, Y.-L.; Guo, Y.; Lu, G.-Z.; Hu, P. C-H Bond Activation over Metal Oxides: A New Insight into the Dissociation Kinetics from Density Functional Theory J. Chem. Phys. 2008, 128, 051101
    • (2008) J. Chem. Phys. , vol.128 , pp. 051101
    • Li, H.-Y.1    Guo, Y.-L.2    Guo, Y.3    Lu, G.-Z.4    Hu, P.5
  • 45
    • 84861651053 scopus 로고    scopus 로고
    • Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry
    • Dietl, N.; Schlangen, M.; Schwarz, H. Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry Angew. Chem., Int. Ed. 2012, 51, 5544-5555
    • (2012) Angew. Chem., Int. Ed. , vol.51 , pp. 5544-5555
    • Dietl, N.1    Schlangen, M.2    Schwarz, H.3
  • 46
    • 70349396090 scopus 로고    scopus 로고
    • 4 Clusters: A Density Functional Study
    • 4 Clusters: A Density Functional Study J. Am. Chem. Soc. 2009, 131, 13252-13254
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 13252-13254
    • Kalita, B.1    Deka, R.C.2
  • 47
    • 28444438052 scopus 로고    scopus 로고
    • Oxidation of small gas phase Pd clusters: A density functional study
    • DOI 10.1016/j.commatsci.2004.10.013, PII S092702560500162X
    • Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M. Oxidation of Small Gas Phase Pd Clusters: A Density Functional Study Comput. Mater. Sci. 2006, 35, 371-374 (Pubitemid 41737500)
    • (2006) Computational Materials Science , vol.35 , Issue.3 , pp. 371-374
    • Huber, B.1    Hakkinen, H.2    Landman, U.3    Moseler, M.4
  • 50
    • 84862583138 scopus 로고    scopus 로고
    • Reactions of Carbon Monoxide with Free Palladium Oxide Clusters: Strongly Size Dependent Competition between Adsorption and Combustion
    • Lang, S. M.; Schnabel, T.; Bernhardt, T. M. Reactions of Carbon Monoxide with Free Palladium Oxide Clusters: Strongly Size Dependent Competition Between Adsorption and Combustion Phys. Chem. Chem. Phys. 2012, 14, 9364-9370
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 9364-9370
    • Lang, S.M.1    Schnabel, T.2    Bernhardt, T.M.3
  • 51
    • 0031211972 scopus 로고    scopus 로고
    • Effects of sequential ligation of molybdenum cation by chalcogenides on electronic structure and gas-phase reactivity
    • Kretzschmar, I.; Fiedler, A.; Harvey, J. N.; Schröder, D.; Schwarz, H. Effects of Sequential Ligation of Molybdenum Cation by Chalcogenides on Electronic Structures and Gas-Phase Reactivity J. Phys. Chem. A 1997, 101, 6252-6264 (Pubitemid 127585046)
    • (1997) Journal of Physical Chemistry A , vol.101 , Issue.35 , pp. 6252-6264
    • Kretzschmar, I.1    Fiedler, A.2    Harvey, J.N.3    Schroder, D.4    Schwarz, H.5
  • 52
    • 0029973915 scopus 로고    scopus 로고
    • + in the gas phase: Structure, electronic states, and the reactivity with hydrogen and hydrocarbons
    • DOI 10.1021/ja960157k, PII S0002786396001576
    • + in the Gas Phase: Structure, Electronic States, and the Reactivity with Hydrogen and Hydrocarbons J. Am. Chem. Soc. 1996, 118, 9941-9952 (Pubitemid 26366074)
    • (1996) Journal of the American Chemical Society , vol.118 , Issue.41 , pp. 9941-9952
    • Fiedler, A.1    Kretzschmar, I.2    Schroder, D.3    Schwarz, H.4


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