Beneficial effect of Cu on a Cu-modified Au catalytic surface for CO oxidation reaction: A DFT study

Journal of Physical Chemistry C

Volumn 117, Issue 10, 2013, Pages 5084-5094

  Hussain, Akhtar ^a,b  

^a PAKISTAN INSTITUTE OF NUCLEAR SCIENCE AND TECHNOLOGY   (Pakistan)

^b QUAID I AZAM UNIVERSITY   (Pakistan)

Author keywords

[No Author keywords available]

Indexed keywords

BIMETALLIC STRUCTURES; CONSTRAINT MINIMIZATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; LOW-TEMPERATURE CO OXIDATION; MINIMUM ENERGY PATHS; MOLECULAR OXYGEN ADSORPTION; O-O BOND ACTIVATION;

ACTIVATION ENERGY; ADSORPTION; CHEMICAL BONDS; COPPER; DENSITY FUNCTIONAL THEORY; MONOLAYERS; OXIDATION; SILVER;

CARBON DIOXIDE;

EID: 84875201884     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3111887     Document Type: Article

References (47)

1. Haruta, M.; Kobayashi, T.; Sano, H.; Yamada, N. Novel Gold Catalysts for the Oxidation of Carbon-Monoxide at a Temperature Far Below 0 C Chem. Lett. 1987, 2, 405-408
2. Liu, X.; Wang, A.; Li, L.; Zhang, T.; Mou, C. Y.; Lee, J. F. Structural Changes of Au-Cu Bimetallic Catalysts in CO Oxidation: In Situ XRD, EPR, XANES, and FT-IR Characterizations J. Catal. 2011, 278, 288-296
3. Zhao, D.; Xu, B. Q. Enhancement of Pt Utilization in Electrocatalysts by Using Gold Nanoparticles Angew. Chem., Int. Ed. 2006, 45, 4955-4959
4. Zhang, J.; Sasaki, K.; Sutter, E.; Adzic, R. R. Stabilization of Platinum Oxygen-Reduction Electrocatalysts Using Gold Clusters Science 2007, 315, 220-222
5. Chen, J. G.; Menning, C. A.; Zellner, M. B. Monolayer Bimetallic Surfaces: Experimental and Theoretical Studies of Trends in Electronic and Chemical Properties Surf. Sci. Rep. 2008, 63, 201-254
6. 3 Catalysts for Acetylene Hydrogenation Using an Improved XPS Procedure Appl. Catal. A 2004, 268, 43-50
7. Sheth, P. A.; Neurock, M.; Smith, C. M. First-Principles Analysis of the Effects of Alloying Pd with Ag for the Catalytic Hydrogenation of Acetylene-Ethylene Mixtures J. Phys. Chem. B 2005, 109, 12449-12466
8. Liu, J. H.; Wang, A. Q.; Chi, Y. S.; Lin, H. P.; Mou, C. Y. Synergistic Effect in an Au-Ag Alloy Nanocatalyst: CO Oxidation J. Phys. Chem. B 2004, 109, 40-43
9. Wang, A. Q.; Chang, C. M.; Mou, C. Y. Evolution of Catalytic Activity of Au-Ag Bimetallic Nanoparticles on Mesoporous Support for CO Oxidation J. Phys. Chem. B 2005, 109, 18860-18867
10. Liu, X.; Wang, A.; Wang, X.; Mou, C. Y.; Zhang, T. Au-Cu Alloy Nanoparticles Confined in SBA-15 as a Highly Efficient Catalyst for CO Oxidation Chem. Commun. 2008, 27, 3187-3189
11. Alayoglu, S.; Nilekar, A. U.; Mavrikakis, M.; Eichhorn, B. Ru-Pt Core-Shell Nanoparticles for Preferential Oxidation of Carbon Monoxide in Hydrogen Nat. Mater. 2008, 7, 333-338
12. Ferrando, R.; Jellinek, J.; Johnston, R. L. Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles Chem. Rev. 2008, 108, 845-910
13. Bracey, C. L.; Ellis, P. R.; Hutchings, G. J. Application of Copper-Gold Alloys in Catalysis: Current Status and Future Perspectives Chem. Soc. Rev. 2009, 38, 2231-2243
14. Toai, T. J.; Rossi, G.; Ferrando, R. Global Optimisation and Growth Simulation of AuCu Clusters Faraday Discuss 2008, 138, 49-58
15. Meitzner, G.; Via, G. H.; Lytle, F. W.; Sinfelt, J. H. Structure of Bimetallic Clusters. Extended X-ray Absorption Fine Structure (EXAFS) Studies of Ag-Cu and Au-Cu Clusters J. Chem. Phys. 1985, 83, 4793-4799
16. Hvolbaek, B.; Janssens, T. V. W.; Clausen, B. S.; Falsig, H.; Christensen, C. H.; Norskov, J. K. Catalytic Activity of Au Nanoparticles Nano Today 2007, 2, 14-18
17. Bond, G. C.; Thompson, D. T. Catalysis by Gold Catal. Rev.-Sci. Eng. 1999, 41, 319-388
18. Hashmi, A. S.; Hutchings, G. J. Gold Catalysis Angew. Chem., Int. Ed. 2006, 45, 7896-7936
19. 2 Nanotubes-Supported Gold and Copper Particles J. Mol. Catal. A: Chem. 2006, 249, 211-217
20. Hall, S. A.; Hamerton, I.; Howlin, B. J.; Mitchell, A. L. Validating Software and Force Fields for Predicting the Mechanical and Physical Properties of Poly(bis-benzoxazine) Mol. Simul. 2008, 34, 1259-1266
21. Fouquet, P.; Johnson, M. R.; Hedgeland, H.; Jardine, A. P.; Ellis, J.; Allison, W. Molecular Dynamics Simulation of the Diffusion of Benzene Submonolayer Films on Graphite Basal Plane Surfaces Carbon 2009, 47, 627-639
22. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics for Liquid-Metals Phys. Rev. B 1993, 47, 558-561
23. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation-Energy Phys. Rev. B 1992, 45, 13244-13249
24. Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
25. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
26. Hellwege, K.-H., Edited by Hellwege, K.-H. Structure Data of Elements and Intermetallic Phases, Landolt-Bornstein, New Series; Springer: Berlin, 1971; Vol. IIIb.
27. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
28. Methfessel, M.; Paxton, A. T. High-Precision Sampling for Brillouin-Zone Integration in Metals Phys. Rev. B 1989, 40, 3616-3621
29. Pulay, P. Convergence Acceleration of Iterative Sequences-The Case of SCF Iteration Chem. Phys. Lett. 1980, 73, 393-398
30. Head, J. D. Computation of Vibrational Frequencies for Adsorbates on Surfaces Int. J. Quantum Chem. 1997, 65, 827-838
31. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985
32. Hussain, A.; Muller, A. J.; Nieuwenhuys, B. E.; Gracia, J. M.; Niemantsverdriet, J. W. Two Gold Surfaces and a Cluster with Remarkable Reactivity for CO Oxidation, a Density Functional Theory Study Top. Catal. 2011, 54, 415-423
33. Hussain, A.; Curulla Ferre, D.; Gracia, J.; Nieuwenhuys, B. E.; Niemantsverdriet, J. W. DFT Study of CO and NO Adsorption on Low Index and Stepped Surfaces of Gold Surf. Sci. 2009, 603, 2734-2741
34. 2 Molecular Precursors on Cu: The Effect of Steps Surf. Sci. 2003, 538, 219-232
35. Spitzer, A.; Luth, H. The Adsorption of Oxygen on Copper Surfaces: II. Cu(111) Surf. Sci. 1982, 118, 136-144
36. Straumanis, M. E.; Yu, L. S. Lattice Parameters, Densities, Expansion Coefficients, and Perfection of Structure of Cu and of Cu-In α-Phase Acta Crystallogr. A 1969, 25, 676-682
37. Tao, F.; Grass, M. E.; Zhang, Y.; Butcher, D. R.; Renzas, J. R.; Liu, Z.; Chung, J. Y.; Mun, B. S.; Salmeron, M.; Somorjai, G. A. Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles Science 2008, 322, 932-934
38. 2 on CuCl(111) Surface: A Density Functional Theory Study Appl. Surf. Sci. 2011, 258, 408-413
39. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, UK; 1990.
40. Piccinin, S.; Stampfl, C.; Scheffler, M. Ag-Cu Alloy Surfaces In An Oxidizing Environment: A First-Principles Study Surf. Sci. 2009, 603, 1467-1475
41. Akdim, B.; Hussain, S.; Pachter, R. A Density Functional Theory Study of Oxygen Adsorption at Silver Surfaces: Implications for Nanotoxicity. In Computational Science-ICCS 2008, 5102 ed.; Bubak, M.; Albada, G.; Dongarra, J.; Sloot, P., Eds.; Springer: Berlin/Heidelberg, 2008; pp 353-359.
42. Abild-Pedersen, F.; Andersson, M. P. CO Adsorption Energies on Metals With Correction for High Coordination Adsorption Sites: A Density Functional Study Surf. Sci. 2007, 601, 1747-1753
43. Wang, A. Q.; Chang, C. M.; Mou, C. Y. Evolution of Catalytic Activity of Au-Ag Bimetallic Nanoparticles on Mesoporous Support for CO Oxidation J. Phys. Chem. B 2005, 109, 18860-18867
44. Ma, W.; Chen, F. CO Oxidation on Cu-Doped Ag Clusters Theor. Chem. Acc. 2013, 132, 1322-1327
45. Chou, J. P.; Pai, W. W.; Kuo, C. C.; Lee, J. D.; Lin, C. H.; Wei, C. M. Promotion of CO Oxidation on Bimetallic Au-Ag(110) Surfaces: A Combined Microscopic and Theoretical Study J. Phys. Chem. C 2009, 113, 13151-13159
46. Wang, A. Q.; Liu, J. H.; Lin, S. D.; Lin, T. S.; Mou, C. Y. A Novel Efficient Au-Ag Alloy Catalyst System: Preparation, Activity, and Characterization J. Catal. 2005, 233, 186-197
47. Zhang, J.; Jin, H.; Sullivan, M. B.; lim, F. C. H.; Wu, P. Study of Pd-Au Bimetallic Catalysts for CO Oxidation Reaction by DFT Studies Phys. Chem. Chem. Phys. 2009, 11, 1441-1446