The effect of carbon monoxide co-adsorption on Ni-catalysed water dissociation

International Journal of Molecular Sciences

Volumn 14, Issue 12, 2013, Pages 23301-23314

  Mohsenzadeh, Abas ^a   Borjesson, Anders ^a   Wang, Jeng Han ^b   Richards, Tobias ^a   Bolton, Kim ^a  

^a UNIVERSITY OF BORÅS   (Sweden)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

CO; DFT; H2O; Nickel; Water adsorption; Water dissociation; Water gas shift reaction

Indexed keywords

CARBON MONOXIDE; NICKEL; WATER;

ARTICLE; CATALYSIS; COMPARATIVE STUDY; DISSOCIATION; DISSOCIATION CONSTANT; ENERGY ABSORPTION; GASIFICATION; TRANSITION TEMPERATURE; WATER ABSORPTION; ADSORPTION; CHEMISTRY; SURFACE PROPERTY; TEMPERATURE; THERMODYNAMICS;

ADSORPTION; CARBON MONOXIDE; CATALYSIS; NICKEL; SURFACE PROPERTIES; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 84888382777     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms141223301     Document Type: Article

References (74)

1. Higman, C.; van der Burgt, M. Gasification, 2nd ed.; Gulf Professional Publishing: Jordan Hill, Oxford, UK, 2008.
2. Yu, J.; Tian, F.; Chow, M.; McKenzie, L.; Li, C. Effect of iron on the gasification of Victorian brown coal with steam: Enhancement of hydrogen production. Fuel 2006, 85, 127-133.
3. Rozovskii, A.; Lin, G. Fundamentals of methanol synthesis and decomposition. Top. Catal. 2003, 22, 137-150.
4. Larrubia Vargas, M. A.; Busca, G.; Costantino, U.; Marmottini, F.; Montanari, T.; Patrono, P.; Pinzari, F.; Ramis, G. An IR study of methanol steam reforming over ex-hydrotalcite Cu-Zn-Al catalysts. J. Mol. Catal. A 2007, 266, 188-197.
5. Lee, S. H. D.; Applegate, D. V.; Ahmed, S.; Calderone, S. G.; Harvey, T. L. Hydrogen from natural gas: Part I-Autothermal reforming in an integrated fuel processor. Int. J. Hydrogen Energy 2005, 30, 829-842.
6. Callaghan, C. A. Kinetics and catalysis of the water-gas-shift reaction: A microkinetic and graph theoretic approach. Master's Thesis, Worcester Polytechnic Institute, Worceste, MA, USA, 2006.
7. Hwang, K.-R.; Lee, C.-B.; Park, J.-S. Advanced nickel metal catalyst for water-gas shift reaction. J. Power Sources 2011, 196, 1349-1352.
8. Li, Y.; Fu, Q.; Flytzani-Stephanopoulos, M. Low-temperature water-gas shift reaction over Cu-and Ni-loaded cerium oxide catalysts. Appl. Catal. B 2000, 27, 179-191.
9. Kim, S. H.; Nam, S.-W.; Lim, T.-H.; Lee, H.-I. Effect of pretreatment on the activity of Ni catalyst for CO removal reaction by water-gas shift and methanation. Appl. Catal. B 2008, 81, 97-104.
10. Bond, G. Mechanisms of the gold-catalysed water-gas shift. Gold. Bull. 2009, 42, 337-342.
11. Bunluesin, T.; Gorte, R. J.; Graham, G. W. Studies of the water-gas-shift reaction on ceria-supported Pt, Pd, and Rh: Implications for oxygen-storage properties. Appl. Catal. B 1998, 15, 107-114.
12. Pazmiño, J. H.; Shekhar, M.; Damion Williams, W.; Cem Akatay, M.; Miller, J. T.; Nicholas Delgass, W.; Ribeiro, F. H. Metallic Pt as active sites for the water-gas shift reaction on alkali-promoted supported catalysts. J. Catal. 2012, 286, 279-286.
13. Grabow, L. C.; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. Mechanism of the water gas shift reaction on Pt: First principles, experiments, and microkinetic modeling. J. Phys. Chem. C 2008, 112, 4608-4617.
14. Fajín, J. L.; Cordeiro, M.; Illas, F.; Gomes, J. R. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper. J. Catal. 2009, 268, 131-141.
15. Nakamura, J.; Campbell, J. M.; Campbell, C. T. Kinetics and mechanism of the water-gas shift reaction catalysed by the clean and Cs-promoted Cu (110) surface: A comparison with Cu(111). J. Chem. Soc. Faraday Trans. 1990, 86, 2725-2734.
16. Ovesen, C.; Stoltze, P.; Nørskov, J.; Campbell, C. A kinetic model of the water gas shift reaction. J. Catal. 1992, 134, 445-468.
17. Ovesen, C.; Clausen, B.; Hammershøi, B.; Steffensen, G.; Askgaard, T.; Chorkendorff, I.; Nørskov, J. K.; Rasmussen, P.; Stoltze, P.; Taylor, P. A microkinetic analysis of the water-gas shift reaction under industrial conditions. J. Catal. 1996, 158, 170-180.
18. Campbell, C. T.; Daube, K. A surface science investigation of the water-gas shift reaction on Cu(111). J. Catal. 1987, 104, 109-119.
19. Froment, G. F.; Waugh, K. Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis; Froment, G. F., Waugh, K. C., Eds.; Elsevier Science: Amsterdam, The Netherlands, 1997; Volume 109.
20. Waugh, K. C. Prediction of global reaction kinetics by solution of the Arrhenius parameterised component elementary reactions: Microkinetic analysis. Catal. Today 1999, 53, 161-176.
21. Fishtik, I.; Datta, R. A UBI-QEP microkinetic model for the water-gas shift reaction on Cu(111). Surf. Sci. 2002, 512, 229-254.
22. Rhodes, C.; Hutchings, G.; Ward, A. Water-gas shift reaction: Finding the mechanistic boundary. Catal. Today 1995, 23, 43-58.
23. Askgaard, T.; Norskov, J.; Ovesen, C.; Stoltze, P. A kinetic model of methanol synthesis. J. Catal. 1995, 156, 229-242.
24. Van Herwijnen, T.; de Jong, W. Kinetics and mechanism of the CO shift on CuZnO: 1. Kinetics of the forward and reverse CO shift reactions. J. Catal. 1980, 63, 83-93.
25. Callaghan, C.; Fishtik, I.; Datta, R.; Carpenter, M.; Chmielewski, M.; Lugo, A. An improved microkinetic model for the water gas shift reaction on copper. Surf. Sci. 2003, 541, 21-30.
26. Lund, C. R. Water-gas shift kinetics over iron oxide catalysts at membrane reactor conditions. Final Rep. Chem. Eng. Dep. Univ. Buffalo 2002, 14260-14200.
27. Ma, D.; Lund, C. R. Assessing high-temperature water-gas shift membrane reactors. Ind. Eng. Chem. Res. 2003, 42, 711-717.
28. Rodriguez, J. A.; Graciani, J.; Evans, J.; Park, J. B.; Yang, F.; Stacchiola, D.; Senanayake, S. D.; Ma, S.; Pérez, M.; Liu, P. Water-gas shift reaction on a highly active inverse CeOx/Cu(111) catalyst: Unique role of ceria nanoparticles. Angew. Chem. 2009, 121, 8191-8194.
29. Rodriguez, J.; Ma, S.; Liu, P.; Hrbek, J.; Evans, J.; Perez, M. Activity of CeOx and TiOx nanoparticles grown on Au(111) in the water-gas shift reaction. Science 2007, 318, 1757-1760.
30. Huang, S.-C.; Lin, C.-H.; Wang, J.-H. Trends of water gas shift reaction on close-packed transition metal surfaces. J. Phys. Chem. C 2010, 114, 9826-9834.
31. Park, J. B.; Graciani, J.; Evans, J.; Stacchiola, D.; Senanayake, S. D.; Barrio, L.; Liu, P.; Sanz, J. F.; Hrbek, J.; Rodriguez, J. A. Gold, copper, and platinum nanoparticles dispersed on CeOx/TiO2(110) surfaces: High water-gas shift activity and the nature of the mixed-metal oxide at the nanometer level. J. Am. Chem. Soc. 2009, 132, 356-363.
32. Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. On the mechanism of low-temperature water gas shift reaction on copper. J. Am. Chem. Soc. 2008, 130, 1402-1414.
33. Fajín, J. L.; Cordeiro, M.; Illas, F.; Gomes, J. R. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting. J. Catal. 2010, 276, 92-100.
34. Blaylock, D. W.; Ogura, T.; Green, W. H.; Beran, G. J. Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions. J. Phys. Chem. C 2009, 113, 4898-4908.
35. Zhu, T.; van Grootel, P. W.; Filot, I. A.; Sun, S.-G.; van Santen, R. A.; Hensen, E. J. Microkinetics of steam methane reforming on platinum and rhodium metal surfaces. J. Catal. 2012, 297, 227-235.
36. Rostrup-Nielsen, J. R.; Sehested, J.; Nørskov, J. K. Hydrogen and synthesis gas by steam-and CO2 reforming. Adv. Catal. 2002, 47, 65-139.
37. Van Grootel, P. W.; Hensen, E. J. M.; van Santen, R. A. DFT study on H2O activation by stepped and planar Rh surfaces. Surf. Sci. 2009, 603, 3275-3281.
38. Keiser, J.; Hoffbauer, M.; Lin, M. Production of hydroxyl on polycrystalline nickel studied by thermal desorption/laser-induced fluorescence. J. Phys. Chem. 1985, 89, 2635-2638.
39. Phatak, A. A.; Delgass, W. N.; Ribeiro, F. H.; Schneider, W. F. Density functional theory comparison of water dissociation steps on Cu, Au, Ni, Pd, and Pt. J. Phys. Chem. C 2009, 113, 7269-7276.
40. Henderson, M. A. The interaction of water with solid surfaces: Fundamental aspects revisited. Surf. Sci. Rep. 2002, 46, 1-308.
41. Politano, A.; Chiarello, G. Enhancement of hydrolysis in alkali ultrathin layers on metal substrates in the presence of electron confinement. Chem. Phys. Lett. 2010, 494, 84-87.
42. Liu, K.; Gao, S. Water adsorption on Na/Cu(111): State-specific coupling with quantum well states. J. Phys. Chem. C 2012, 116, 17613-17618.
43. Meng, S.; Wang, E.; Gao, S. Water adsorption on metal surfaces: A general picture from density functional theory studies. Phys. Rev. B 2004, 69, 195404.
44. Meng, S.; Xu, L.; Wang, E.; Gao, S. Vibrational recognition of hydrogen-bonded water networks on a metal surface. Phys. Rev. Lett. 2002, 89, 176104.
45. Somorjai, G. A.; Li, Y. Introduction to surface chemistry and catalysis, 2nd ed.; Wiley: Hoboken, NJ, USA, 2010.
46. Morikawa, Y.; Mortensen, J. J.; Hammer, B.; Nørskov, J. K. CO adsorption and dissociation on Pt(111) and Ni(111) surfaces. Surf. Sci. 1997, 386, 67-72.
47. Christmann, K.; Schober, O.; Ertl, G. Adsorption of CO on a Ni(111) surface. J. Chem. Phys. 1974, 60, 4719.
48. Netzer, F. P.; Madey, T. E. The structure of CO on Ni(111). J. Chem. Phys. 1982, 76, 710.
49. Ellis, T.; Kruus, E.; Wang, H. The interaction between water and carbon monoxide coadsorbed onto Ni(100). Surf. Sci. 1992, 273, 73-87.
50. Lin, C.-H.; Chen, C.-L.; Wang, J.-H. Mechanistic studies of water-gas-shift reaction on transition metals. J. Phys. Chem. C 2011, 115, 18582-18588.
51. Koverga, A. A.; Frank, S.; Koper, M. Density functional theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces. Electrochim. Acta 2013, 101, 244-253.
52. Politano, A.; Chiarello, G. Vibrational investigation of catalyst surfaces: Change of the adsorption site of CO molecules upon coadsorption. J. Phys. Chem. C 2011, 115, 13541-13553.
53. Politano, A.; Chiarello, G.; Benedek, G.; Chulkov, E.; Echenique, P. Vibrational spectroscopy and theory of alkali metal adsorption and co-adsorption on single-crystal surfaces. Surf. Sci. Rep. 2013, 68, 305-389.
54. Fleischer, I.; Popolan, D. M.; Krstić, M.; Bonačić-Koutecký, V.; Bernhardt, T. M. Composition dependent selectivity in the coadsorption of H2O and CO on pure and binary silver-gold clusters. Chem. Phys. Lett. 2013, 565, 74-79.
55. Ayastuy, J.; Gutierrez-Ortiz, M.; González-Marcos, J.; Aranzabal, A.; Gonzalez-Velasco, J. Kinetics of the low-temperature WGS reaction over a CuO/ZnO/Al2O3 catalyst. Ind. Eng. Chem. Res. 2005, 44, 41-50.
56. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47, 558.
57. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 1994, 49, 14251.
58. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
59. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169.
60. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865.
61. Pan, Y.; Zhang, H.; Shi, D.; Sun, J.; Du, S.; Liu, F.; Gao, H. Highly ordered, millimeter-scale, continuous, single-crystalline graphene monolayer formed on Ru(0001). Adv. Mater. 2009, 21, 2777-2780.
62. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953.
63. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188-5192.
64. Nørskov, J. K.; Bligaard, T.; Hvolbæk, B.; Abild-Pedersen, F.; Chorkendorff, I.; Christensen, C. H. The nature of the active site in heterogeneous metal catalysis. Chem. Soc. Rev. 2008, 37, 2163-2171.
65. Pozzo, M.; Carlini, G.; Rosei, R.; Alfè, D. Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations. J. Chem. Phys. 2007, 126, 164706.
66. Hansen, H. A.; Rossmeisl, J.; Nørskov, J. K. Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT. Phys. Chem. Chem. Phys. 2008, 10, 3722-3730.
67. Remediakis, I. N.; Abild-Pedersen, F.; Nørskov, J. K. DFT study of formaldehyde and methanol synthesis from CO and H2 on Ni(111). J. Phys. Chem. B 2004, 108, 14535-14540.
68. Mittendorfer, F.; Hafner, J. Hydrogenation of benzene on Ni(111) a DFT study. J. Phys. Chem. B 2002, 106, 13299-13305.
69. Loffreda, D.; Simon, D.; Sautet, P. Vibrational frequency and chemisorption site: A DFT-periodic study of NO on Pd(111) and Rh(111) surfaces. Chem. Phys. Lett. 1998, 291, 15-23.
70. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113, 9901.
71. Henkelman, G.; Jónsson, 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.
72. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics, 2nd ed.; Wiley: Weinheim, Germany, 2006.
73. Van Harrevelt, R.; Honkala, K.; Nørskov, J. K.; Manthe, U. The reaction rate for dissociative adsorption of N on stepped Ru(0001): Six-dimensional quantum calculations. J. Chem. Phys. 2005, 122, 234702.
74. Shannon, R. T.; Prewitt, C. T. Effective ionic radii in oxides and fluorides. Acta Cryst. 1969, 25, 925-946.