Role of deprotonation and Cu adatom migration in determining the reaction pathways of oxalic acid adsorption on Cu(111)

Journal of Physical Chemistry C

Volumn 115, Issue 43, 2011, Pages 21177-21182

  Faraggi, M N ^a   Rogero, C ^a,b   Arnau, A ^a,b,c   Trelka, M ^d   Ecija D ^d   Isvoranu, C ^e   Schnadt, J ^e   Marti Gastaldo, C ^f   Coronado, E ^f   Gallego, J M ^g,h   Otero, R ^d,g   Miranda, R ^d,g  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^d UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^e LUND UNIVERSITY   (Sweden)

^f UNIVERSITY OF VALENCIA   (Spain)

^g INSTITUTO MADRILEÑO DE ESTUDIOS AVANZADOS EN NANOCIENCIA IMDEA NANOCIENCIA   (Spain)

^h INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADATOMS; ADSORPTION; CALCULATIONS; CARBON DIOXIDE; COPPER; DEPROTONATION; ISOMERS; MOLECULES; SCANNING TUNNELING MICROSCOPY; SELF ASSEMBLY; X RAY PHOTOELECTRON SPECTROSCOPY;

ADATOM MIGRATION; COPPER ADATOMS; FIRST PRINCIPLES; GAIN INSIGHT; ORDERED STRUCTURES; REACTION PATHWAYS; SURFACE REACTIVITY; THEORETICAL CALCULATIONS;

OXALIC ACID;

EID: 80055059796     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp205779g     Document Type: Article

References (39)

1. Cebula, I.; Shen, C.; Buck, M. Isophthalic Acid: A Basis for Highly Ordered Monolayers Angew. Chem., Int. Ed. 2010, 49, 6220-6223
2. Dmitriev, A.; Spillmann, H.; Stepanow, S.; Strunskus, T.; Wöll, Ch.; Seitsonen, A. P.; Lingenfelder, M.; Lin, N.; Barth, J. V.; Kern, K. Asymmetry Induction by Cooperative Intermolecular Hydrogen Bonds in Surface-Anchored Layers of Achiral Molecules Chem. Phys. Chem. 2006, 7, 2197-2204
3. Urban, C.; Ecija, C.; Wang, D.; Trelka, Y.; Preda, M.; Vollmer, I.; Lorente, A.; Arnau, N.; Alcami, A.; Soriano, M.; Martin, L.; Martin, N.; Otero, F.; Gallego, R.; Miranda, J. M.; Growth, R. and Structure of Self-assembled Monolayers of a TTF Derivative on Au(111) J. Phys. Chem. C 2010, 114, 6503-6510
4. Tseng, T.-C.; Urban, C.; Wang, Y.; Otero, R.; Tait, S. L.; Alcami, M.; Ecija, D.; Trelka, M.; Gallego, J. M.; Lin, N.; Konuma, M.; Starke, U.; Nefedov, A.; Langner, A.; Wöll, Ch.; Herranz, M. A.; Martin, F.; Martin, N.; Kern, K.; Miranda, R. Charge-transfer-induced structural rearrangements at both sides of organic/metal interfaces Nature Chem. 2010, 2, 374-379
5. Barth, J. V.; Weckesser, J.; Lin, N.; Dimitriev, A.; Kern, K. Supramolecular architectures and nanostructures at metal surfaces Appl. Phys. A: Mater. Sci. Process. 2003, 76, 645-652
6. Wühn, M.; Weckesser, J.; Wöll, Ch. Bonding and Orientational Ordering of Long-Chain Carboxylic Acids on Cu(111): Investigations Using X-ray Absorption Spectroscopy Langmuir 2001, 17 (24) 7605-7612 (Pubitemid 35330998)
7. Martin, D. S.; Cole, R. J.; Haq, S. Investigating the adsorption of oxalic acid onto Cu(110) to create a chemically functionalised surface Surf. Sci. 2003, 539, 171-181
8. Stepanow, S.; Strunskus, T.; Lingenfelder, M.; Dmitriev, A.; Spillmann, H.; Lin, N.; Barth, J. C.; Wöll, Ch.; Kern, K. Deprotonation-Driven Phase Transformations in Terephthalic Acid Self-Assembly on Cu(100) J. Phys. Chem. B 2004, 108, 19392-19397 (Pubitemid 40011189)
9. Lin, N.; Payer, D.; Dmitriev, A.; Strunskus, T.; Wöll, Ch.; Barth, J. V.; Kern, K. Two-Dimensional Adatom Gas Bestowing Dynamic Heterogeneity on Surfaces Angew. Chem., Int. Ed. 2005, 117, 1512-1515
10. 2 Clean-Off Reaction on Ag(110)-(2 × 1)-O Phys. Rev. Lett. 2003, 90, 226105
11. Horcas, I.; Fernandez, R.; Gomez-Rodriguez, J. M.; Colchero, J.; Gomez-Herrero, J.; Baro, A. M. WSXM: A software for scanning probe microscopy and a tool for nanotechnology Rev. Sci. Instrum. 2007, 78, 013705
12. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 1994, 49, 14251-14269
13. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11186
14. Blochl, P. E. Projector augmented-wave method Phys. Rev. B 1994, 50, 17953-17979
15. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 1992, 46, 6671-6687
16. 2 Hydrogenation and Prepared by Adsorption of Formic Acid over Cu(111) J. Phys. Chem. B 2000, 104, 1235-1240
17. 2(110) J. Chem. Phys. 1999, 110, 5913
18. Frederick, B. G.; Ashton, M. R.; Richardson, N. V.; Jones, T. S. Orientation and bonding of benzoic acid, phthalic anhydride and pyromellitic dianhydride on Cu(110) Surf. Sci. 1993, 292, 33-46 (Pubitemid 23717102)
19. Lin, N.; Dmitriev, A.; Weckesser, J.; Barth, J. V.; Kern, K. Real-Time Single-Molecule Imaging of the Formation and Dynamics of Coordination Compounds Angew. Chem., Int. Ed. 2002, 41, 4779-4783 (Pubitemid 36061467)
20. Dubois, L. H.; Zegarski, B. R.; Nuzzo, R. G. Spontaneous Organization of Carboxylic Acid Monolayer Films in Ultrahigh Vacuum Kinetic Constraints to Assembly via Gas-Phase Adsorption Langmuir 1986, 2, 412
21. Chen, Q.; Perry, C. C.; Frederick, B. G.; Murray, P. W.; Haq, S.; Richardson, N. V. Structural aspects of the low-temperature deprotonation of benzoic acid on Cu(110) surfaces Surf. Sci. 2000, 446, 63-75 (Pubitemid 30564587)
22. Dmitriev, A.; Lin, N.; Weckesser, J.; Barth, J. V.; Kern, K. Supramolecular Assemblies of Trimesic Acid on a Cu(100) Surface J. Phys. Chem. B 2002, 106, 6907-6912 (Pubitemid 34811506)
23. 2(1 1 0) II: XPS Surf. Sci. 2003, 544, 74-86
24. Lapidus, G.; Barton, D.; Yankwich, P. E. Kinetics and Stoichiometry of the Gas-Phase Decomposition of Oxalic Acid J. Phys. Chem. 1964, 68, 1863-1865
25. 2O with a Cu(111) surface and of the reaction of CO with adsorbed oxygen using aes, LEED and ellipsometry Surf. Sci. 1979, 83, 45-59
26. Campbell, C. T.; Daube, K. A.; White, J. M. Cu/ZnO(0001) and ZnOx/Cu(111): Model catalysts for methanol synthesis Surf. Sci. 1987, 182, 458-476
27. Rasmussen, P. B.; Taylor, P. A.; Chorkendorff, I. The interaction of carbon dioxide with Cu(100) Surf. Sci. 1992, 269, 352-359
28. 2O Langmuir 2008, 24, 9474-9478
29. 2 adsorbed on clean and promoted metal surfaces J. Mol. Catal. 1991, 65, 337-358 (Pubitemid 21683338)
30. 2 with the stepped CU(311) crystal face: Comparison to CU(110) Surf. Sci. 1992, 262 (1992) 68-76
31. 2 dissociation on a stepped (332) copper surface Surf. Sci. 1994, 307, 177-181
32. Rozovskii, A.; Lin, G. I. Fundamentals of Methanol Synthesis and Decomposition Top. Catal. 2003, 22, 137-150
33. Joyner, R. W.; Roberts, M. W. Photoelectron Spectroscopic Investigation of the Adsorption and Catalytic Decomposition of Formic Acid by Copper, Nickel and Gold Proc. R. Soc. London, A 1976, 350, 107-126
34. Bowker, M.; Madix, R. J. XPS, UPS and thermal desorption studies of the reactions of formaldehyde and formic acid with the Cu(110) surface Surf. Sci. 1981, 102, 542-565
35. Carley, A. F.; Owens, A. W.; Rajumon, M. K.; Roberts, M. W.; Jackson, S. D. Oxidation of methanol at copper surfaces Catal. Lett. 1996, 37, 79-87 (Pubitemid 126468900)
36. Carley, A. F.; Davies, P. R.; Mariotti, G. G. The oxidation of formic acid to carbonate at Cu(110) surfaces Surf. Sci. 1998, 401, 400-411 (Pubitemid 128408839)
37. Nishimura, H.; Yatsu, T.; Fujitani, T.; Uchijima, T.; Nakamura, J. Synthesis and decomposition of formate on a Cu(111) surface-Kinetic analysis J. Mol. Catal., A 2000, 155, 3-11
38. Bader, R. F. W. Atoms in molecules-A quamtum theory; Oxford University Press: Oxford, 1990.
39. Bader, R. F. W.; Popelier, P. L. A.; Kleith, T. A. Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm Angew. Chem., Int. Ed. 1994, 33, 620-631 (Pubitemid 24987389)