C-Cl bond activation on Au/Pd bimetallic nanocatalysts studied by density functional theory and genetic algorithm calculations

Journal of Physical Chemistry C

Volumn 118, Issue 38, 2014, Pages 22188-22196

  Boekfa, Bundet ^a,b,c   Pahl, Elke ^d   Gaston, Nicola ^e   Sakurai, Hidehiro ^f   Limtrakul, Jumras ^b   Ehara, Masahiro ^a,c  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b KASETSART UNIVERSITY   (Thailand)

^c KYOTO UNIVERSITY   (Japan)

^d MASSEY UNIVERSITY   (New Zealand)

^e VICTORIA UNIVERSITY OF WELLINGTON   (New Zealand)

^f OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; CHEMICAL ACTIVATION; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; GENETIC ALGORITHMS; HYDROGEN BONDS; NANOCATALYSTS; PALLADIUM;

BIMETALLIC NANOCATALYSTS; COORDINATION EFFECTS; ENERGETIC ANALYSIS; INTERACTION ENERGIES; INTERNAL CONVERSIONS; LOW-LYING STRUCTURES; OXIDATIVE ADDITIONS; POLY-N-VINYLPYRROLIDONE;

GOLD ALLOYS;

EID: 84907450489     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5074472     Document Type: Article

References (41)

1. Ferrando, R.; Jellinek, J.; Johnston, R. L. Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles Chem. Rev. 2008, 108, 845-910
2. Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the Computational Design of Solid Catalysts Nat. Chem. 2009, 1, 37-46
3. Toshima, N.; Yonezawa, T. Bimetallic Nanoparticles-Novel Materials for Chemical and Physical Applications New J. Chem. 1998, 22, 1179-1201
4. Hutchings, G. J. Nanocrystalline Gold and Gold Palladium Alloy Catalysts for Chemical Synthesis Chem. Commun. (Cambridge, U. K.) 2008, 1148-1164
5. Chen, M.; Kumar, D.; Yi, C. W.; Goodman, D. W. Chemistry: The Promotional Effect of Gold in Catalysis by Palladium-Gold Science 2005, 310, 291-293
6. 2using Pd and Au Catalysts Phys. Chem. Chem. Phys. 2003, 5, 1917-1923
7. Gao, F.; Goodman, D. W. Pd-Au Bimetallic Catalysts: Understanding Alloy Effects from Planar Models and (Supported) Nanoparticles Chem. Soc. Rev. 2012, 41, 8009-8020
8. Zhang, H.; Watanabe, T.; Okumura, M.; Haruta, M.; Toshima, N. Catalytically Highly Active Top Gold Atom on Palladium Nanocluster Nat. Mater. 2012, 11, 49-52
9. Li, G.; Enache, D. I.; Edwards, J.; Carley, A. F.; Knight, D. W.; Hutchings, G. J. Solvent-Free Oxidation of Benzyl Alcohol with Oxygen using Zeolite-Supported Au and Au-Pd Catalysts Catal. Lett. 2006, 110, 7-13
10. Dhital, R. N.; Kamonsatikul, C.; Somsook, E.; Bobuatong, K.; Ehara, M.; Karanjit, S.; Sakurai, H. Low-Temperature Carbon-Chlorine Bond Activation by Bimetallic Gold/Palladium Alloy Nanoclusters: An Application to Ullmann Coupling J. Am. Chem. Soc. 2012, 134, 20250-20253
11. Dhital, R. N.; Sakurai, H. Anomalous Efficacy of Bimetallic Au/Pd Nanoclusters in C-Cl Bond Activation and Formal Metathesis-Type C-B Bond Activation at Room Temperature Chem. Lett. 2012, 41, 630-632
12. Schwerdtfeger, P. Gold Goes Nano-From Small Clusters to Low-Dimensional Assemblies Angew. Chem., Int. Ed. 2003, 42, 1892-1895
13. Ullmann, F.; Bielecki, J. Ueber Synthesen in der Biphenylreihe Chem. Ber. 1901, 34, 2174-2185
14. Hassan, J.; Sévignon, M.; Gozzi, C.; Schulz, E.; Lemaire, M. Aryl-Aryl Bond Formation One Century After the Discovery of the Ullmann Reaction Chem. Rev. 2002, 102, 1359-1469
15. Ullmann, F. Ueber Symmetrische Biphenylderivate Justus Liebigs Ann. Chem. 1904, 332, 38-81
16. 8-: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations J. Phys. Chem. A 2013, 117, 10416-10427
17. 8: 2D, or not 2D. J. Chem. Phys. 2013, 139, 091101.
18. 10J. Comput. Chem. 2013, 34, 1975-1981
19. Boronat, M.; Combita, D.; Concepción, P.; Corma, A.; García, H.; Juárez, R.; Laursen, S.; De Dios López-Castro, J. Making C-C Bonds with Gold: Identification of Selective Gold Sites for Homo-and Cross-Coupling Reactions between Iodobenzene and Alkynes J. Phys. Chem. C 2012, 116, 24855-24867
20. Rodriguez, J. A.; Feria, L.; Jirsak, T.; Takahashi, Y.; Nakamura, K.; Illas, F. Role of Au-C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation J. Am. Chem. Soc. 2010, 132, 3177-3186
21. Hutchings, G. J.; Kiely, C. J. Strategies for the Synthesis of Supported Gold Palladium Nanoparticles with Controlled Morphology and Composition Acc. Chem. Res. 2013, 46, 1759-1772
22. Johnston, R. L. Evolving Better Nanoparticles: Genetic Algorithms for Optimising Cluster Geometries Dalton Trans. 2003, 22, 4193-4207
23. Pittaway, F.; Paz-Borbón, L. O.; Johnston, R. L.; Arslan, H.; Ferrando, R.; Mottet, C.; Barcaro, G.; Fortunelli, A. Theoretical Studies of Palladium-Gold Nanoclusters: Pd-Au Clusters with up to 50 Atoms J. Phys. Chem. C 2009, 113, 9141-9152
24. Bruma, A.; Ismail, R.; Oliver Paz-Borbón, L.; Arslan, H.; Barcaro, G.; Fortunelli, A.; Li, Z. Y.; Johnston, R. L. DFT Study of the Structures and Energetics of 98-atom AuPd Clusters Nanoscale 2013, 5, 646-652
25. Tsunoyama, H.; Sakurai, H.; Negishi, Y.; Tsukuda, T. Size-Specific Catalytic Activity of Polymer-Stabilized Gold Nanoclusters for Aerobic Alcohol Oxidation in Water J. Am. Chem. Soc. 2005, 127, 9374-9375
26. 13Clusters. The Role of PVP in their Catalytic Activities Chem. Phys. Lett. 2008, 459, 133-136
27. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
28. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
29. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
30. Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
32. Pople, J. A.; Seeger, R.; Krishnan, R. Variational Configuration Interaction Methods and Comparison with Perturbation Theory Int. J. Quantum Chem. 1977, Suppl. Y-11, 149-163
33. Purvis, G. D., III; Bartlett, R. J. A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
34. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. MP2 Energy Evaluation by Direct Methods Chem. Phys. Lett. 1988, 153, 503-506
35. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
36. Frisch, M. J.; Gaussian 09, rev. B.01; Gaussian Inc.: Wallingford, CT, 2010.
37. 20: A Tetrahedral Cluster Science 2003, 299, 864-867
38. Gao, M.; Lyalin, A.; Maeda, S.; Taketsugu, T. Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold J. Chem. Theory Comput. 2014, 10, 1623-1630
39. Tsunoyama, H.; Ichikuni, N.; Sakurai, H.; Tsukuda, T. Effect of Electronic Structures of Au Clusters Stabilized by Poly(N-vinyl-2-pyrrolidone) on Aerobic Oxidation Catalysis J. Am. Chem. Soc. 2009, 131, 7086-7093
40. -: A Theoretical Study on the Reaction Mechanism Phys. Chem. Chem. Phys. 2012, 14, 3103-3111
41. Dhital, R. N.; Kamonsatikul, C.; Somsook, E.; Sakurai, H. Bimetallic Gold-Palladium Alloy Nanoclusters: an Effective Catalyst for Ullmann Coupling of Chloropyridines under Ambient Conditions Catal. Sci. Technol. 2013, 3, 3030-3035