Departures from the adsorption energy scaling relations for metal carbide catalysts

Journal of Physical Chemistry C

Volumn 118, Issue 24, 2014, Pages 13026-13034

  Michalsky, Ronald ^a   Zhang, Yin Jia ^b   Medford, Andrew J ^c   Peterson, Andrew A ^a  

^a Brown University   (United States)

^b BROWN UNIVERSITY   (United States)

^c Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; CARBON; CATALYSTS; ELECTRONIC STRUCTURE; FISCHER-TROPSCH SYNTHESIS; METHANE; OXYGEN; PLATINUM; TRANSITION METALS;

ADSORPTION ENERGIES; CATALYTIC MATERIALS; CATALYTIC PROPERTIES; CHEMISORPTION ENERGY; ELECTRONIC STRUCTURE CALCULATIONS; HETEROGENEOUS CATALYST; MOLECULAR FRAGMENTS; PARTIAL OXIDATION OF METHANE;

CARBIDES;

EID: 84903123908     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp503756g     Document Type: Article

References (69)

1. Brown, W. A.; Kose, R.; King, D. A. Femtomole Adsorption Calorimetry on Single-Crystal Surfaces Chem. Rev. 1998, 98, 797-831
2. Hammer, B.; Nørskov, J. Theoretical Surface Science and Catalysis-Calculations and Concepts. In Bruce, H.K.,; Gates, C., Ed.; Impact of Surface Science on Catalysis; Advances in Catalysis; Academic Press: New York, 2000; Vol. 45, pp 71-129.
3. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T.; Moses, P.; Skúlason, E.; Bligaard, T.; Nørskov, J. Scaling Properties of Adsorption Energies for Hydrogen-containing Molecules on Transition-metal Surfaces Phys. Rev. Lett. 2007, 99, 16105
4. Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M.; Rossmeisl, J.; Koper, M. T. M. Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces Phys. Rev. Lett. 2012, 108, 116103
5. Fernández, E.; Moses, P.; Toftelund, A.; Hansen, H.; Martínez, J.; Abild-Pedersen, F.; Kleis, J.; Hinnemann, B.; Rossmeisl, J.; Bligaard, T.; Nørskov, J. Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces Angew. Chem., Int. Ed. 2008, 47, 4683-4686
6. Pallassana, V.; Neurock, M. Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces J. Catal. 2000, 191, 301-317
7. Michaelides, A.; Liu, Z. P.; Zhang, C. J.; Alavi, A.; King, D. A.; Hu, P. Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces J. Am. Chem. Soc. 2003, 125, 3704-3705
8. Bligaard, T.; Nørskov, J.; Dahl, S.; Matthiesen, J.; Christensen, C.; Sehested, J. The Brønsted-Evans-Polanyi Relation and the Volcano Curve in Heterogeneous Catalysis J. Catal. 2004, 224, 206-217
9. Viñes, F.; Vojvodic, A.; Abild-Pedersen, F.; Illas, F. Brönsted-Evans-Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces J. Phys. Chem. C 2013, 117, 4168-4171
10. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Density Functional Theory in Surface Chemistry and Catalysis Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 937-943
11. Kozuch, S.; Shaik, S. A Combined Kinetic-Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to Cross-Coupling and Heck Reactions J. Am. Chem. Soc. 2006, 128, 3355-3365
12. Stegelmann, C.; Andreasen, A.; Campbell, C. T. Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates J. Am. Chem. Soc. 2009, 131, 8077-8082
13. 2 Reduction on Metal Electrodes. In Modern Aspects of Electrochemistry; Springer: New York, 2008; Vol. 42, Chapter 3, pp 89-189.
14. 2 Reduction to CO J. Phys. Chem. Lett. 2013, 4, 388-392
15. 2 to CO J. Am. Chem. Soc. 2013, 135, 16833-16836
16. Peterson, A. A.; Abild-Pedersen, F.; Studt, F.; Rossmeisl, J.; Nørskov, J. K. How Copper Catalyzes the Electroreduction of Carbon Dioxide into Hydrocarbon Fuels Energy Environ. Sci. 2010, 3, 1311-1315
17. 2 Reduction to Hydrocarbons on Cu Surfaces J. Electrochem. 2011, 17, 155
18. 2 Electroreduction to Methane on Transition-Metal Catalysts J. Phys. Chem. Lett. 2012, 3, 251-258
19. 2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps Angew. Chem., Int. Ed. 2013, 52, 2459-2462
20. Marković, N. M.; Ross, P. N. Surface Science Studies of Model Fuel Cell Electrocatalysts Surf. Sci. Rep. 2002, 45, 117-229
21. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jonsson, H. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode J. Phys. Chem. B 2004, 108, 17886-17892
22. Friebel, D.; Viswanathan, V.; Miller, D. J.; Anniyev, T.; Ogasawara, H.; Larsen, A. H.; O'Grady, C. P.; Nørskov, J. K.; Nilsson, A. Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study J. Am. Chem. Soc. 2012, 134, 9664-9671
23. Studt, F.; Abild-Pedersen, F.; Wu, Q.; Jensen, A. D.; Temel, B.; Grunwaldt, J. D.; Nørskov, J. K. CO Hydrogenation To Methanol On CuNi Catalysts: Theory And Experiment J. Catal. 2012, 293, 51-60
24. Jacobsen, C. J. H.; Dahl, S.; Clausen, B. S.; Bahn, S.; Logadottir, A.; Nørskov, J. K. Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts J. Am. Chem. Soc. 2001, 123, 8404-8405
25. Studt, F.; Abild-Pedersen, F.; Bligaard, T.; Sørensen, R. Z.; Christensen, C. H.; Nørskov, J. K. Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene Science 2008, 320, 1320-1322
26. Suntivich, J.; May, K. J.; Gasteiger, H. A.; Goodenough, J. B.; Shao-Horn, Y. A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles Science 2011, 334, 1383-1385
27. Levy, R. B.; Boudart, M. Platinum-Like Behavior of Tungsten Carbide in Surface Catalysis Science 1973, 181, 547-549
28. Weigert, E. C.; Stottlemyer, A. L.; Zellner, M. B.; Chen, J. G. Tungsten Monocarbide as Potential Replacement of Platinum for Methanol Electrooxidation J. Phys. Chem. C 2007, 111, 14617-14620
29. Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. Density Functional Theory Study of Iron and Cobalt Carbides for Fischer-Tropsch Synthesis J. Phys. Chem. C 2010, 114, 1085-1093
30. 2 and CO on Mo(100) Surf. Sci. 1981, 109, 221-238
31. 4 Formation in Iron-Catalyzed Fischer-Tropsch Synthesis J. Am. Chem. Soc. 2009, 131, 14713-14721
32. Liu, P.; Rodriguez, J. A. Water-Gas-Shift Reaction on Molybdenum Carbide Surfaces: Essential Role of the Oxycarbide J. Phys. Chem. B 2006, 110, 19418-19425
33. 2 Hydrogenation over Carbide Catalysts Chem. Lett. 1992, 21, 5-8
34. 2C(001): Adsorption Thermochemistry and Bond Dissociation J. Catal. 2012, 290, 108-117
35. Gracia, J.; Prinsloo, F.; Niemantsverdriet, J. Mars-van Krevelen-like Mechanism of CO Hydrogenation on an Iron Carbide Surface Catal. Lett. 2009, 133, 257-261
36. Dhandapani, B.; Clair, T. S.; Oyama, S. Simultaneous Hydrodesulfurization, Hydrodeoxygenation, and Hydrogenation with Molybdenum Carbide Appl. Catal. A: Gen. 1998, 168, 219-228
37. Ren, H.; Hansgen, D. A.; Stottlemyer, A. L.; Kelly, T. G.; Chen, J. G. Replacing Platinum with Tungsten Carbide (WC) for Reforming Reactions: Similarities in Ethanol Decomposition on Ni/Pt and Ni/WC Surfaces ACS Catal. 2011, 1, 390-398
38. Vojvodic, A. Steam Reforming on Transition-Metal Carbides from Density-Functional Theory Catal. Lett. 2012, 142, 728-735
39. Rodriguez, J. A.; Illas, F. Activation of Noble Metals on Metal-carbide Surfaces: Novel Catalysts For CO Oxidation, Desulfurization and Hydrogenation Reactions Phys. Chem. Chem. Phys. 2012, 14, 427-438
40. Hunt, S. T.; Nimmanwudipong, T.; Romn-Leshkov, Y. Engineering Non-sintered, Metal-Terminated Tungsten Carbide Nanoparticles for Catalysis Angew. Chem., Int. Ed. 2014, 53, 5131-5136
41. Michalsky, R.; Zhang, Y. J.; Peterson, A. A. Trends in the Hydrogen Evolution Activity of Metal Carbide Catalysts ACS Catal. 2014, 4, 1274-1278
42. Hammer, B.; Nørskov, J. K. Electronic Factors Determining the Reactivity of Metal Surfaces Surf. Sci. 1995, 343, 211-220
43. Hwu, H. H.; Chen, J. G. Surface Chemistry of Transition Metal Carbides Chem. Rev. 2005, 105, 185-212
44. 2 Catalysts to Probe Metal support Interactions Physica Status Solidi (B) 2013, 250, 1094-1106
45. Siler, C. G. F.; Xu, B.; Madix, R. J.; Friend, C. M. Role of Surface-Bound Intermediates in the Oxygen-Assisted Synthesis of Amides by Metallic Silver and Gold J. Am. Chem. Soc. 2012, 134, 12604-12610
46. 2 over Metal Carbide Catalysts J. Chem. Soc., Chem. Commun. 1980, 212, 573-574
47. Kuhl, K. P.; Cave, E. R.; Abram, D. N.; Jaramillo, T. F. New Insights into the Electrochemical Reduction of Carbon Dioxide on Metallic Copper Surfaces Energy Environ. Sci. 2012, 5, 7050-7059
48. 2 to CO at Low Overpotentials Science 2011, 334, 643-644
49. Viñes, F.; Sousa, C.; Liu, P.; Rodriguez, J. A.; Illas, F. A Systematic Density Functional Theory Study of the Electronic Structure of Bulk and (001) Surface of Transition-metals Carbides J. Chem. Phys. 2005, 122, 174709
50. Vojvodic, A.; Hellman, A.; Ruberto, C.; Lundqvist, B. I. From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides Phys. Rev. Lett. 2009, 103, 146103
51. Bahn, S. R.; Jacobsen, K. W. An Object-oriented Scripting Interface to a Legacy Electronic Structure Code Comput. Sci. Eng. 2002, 4, 56-66
52. Vanderbilt, D. Soft Self-consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
53. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Iterative Minimization Techniques for Ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients Rev. Mod. Phys. 1992, 64, 1045-1097
54. Kresse, G.; Furthmller, 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
55. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved Adsorption Energetics within Density-functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals Phys. Rev. B 1999, 59, 7413-7421
56. 3C Acta Crystallogr. 1964, 17, 1331-1332
57. 2C Single Crystals by the Floating Zone Method J. Cryst. Growth 1995, 154, 202-204
58. Kurlov, A. S.; Gusev, A. I. Phase Equilibria in the W-C System and Tungsten Carbides Russ. Chem. Rev. 2006, 75, 617
59. 2 on WC(0001) and WC-Co Alloy Surfaces Investigated with Theoretical Calculations J. Phys. Chem. C 2012, 116, 13202-13209
60. Wang, S.; Petzold, V.; Tripkovic, V.; Kleis, J.; Howalt, J. G.; Skúlason, E.; Fernández, E. M.; Hvolbæk, B.; Jones, G.; Toftelund, A.; Falsig, H.; Björketun, M.; Studt, F.; Abild-Pedersen, F.; Rossmeisl, J.; Nørskov, J. K.; Bligaard, T. Universal Transition State Scaling Relations for (De)hydrogenation over Transition Metals Phys. Chem. Chem. Phys. 2011, 13, 20760-20765
61. Enger, B. C.; Lødeng, R.; Holmen, A. A Review of Catalytic Partial Oxidation of Methane to Synthesis Gas with Emphasis on Reaction Mechanisms over Transition Metal Catalysts Appl. Catal. A: Gen. 2008, 346, 1-27
62. 2 Crystals J. Phys. Chem. B 1998, 102, 7323-7327
63. Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Trends in the Chemical Properties of Early Transition Metal Carbide Surfaces: A Density Functional Study Catal. Today 2005, 105, 66-73
64. Greeley, J. Computational Studies of Trends in Electrocatalysis ECS Trans. 2012, 45, 85-95
65. Harnisch, F.; Sievers, G.; Schröder, U. Tungsten Carbide as Electrocatalyst for the Hydrogen Evolution Reaction in pH Neutral Electrolyte Solutions Appl. Catal., B 2009, 89, 455-458
66. Friend, C. M.; Serafin, J. G.; Baldwin, E. K.; Stevens, P. A.; Madix, R. J. Bonding and Adsorption Structure of CO on W(100)(5 × 1)C J. Chem. Phys. 1987, 87, 1847-1850
67. Xin, H.; Vojvodic, A.; Voss, J.; Nørskov, J. K.; Abild-Pedersen, F. Effects of d-band Shape on the Surface Reactivity of Transition-metal Alloys Phys. Rev. B 2014, 89, 115114
68. Vojvodic, A.; Ruberto, C.; Lundqvist, B. I. Atomic and Molecular Adsorption on Transition-metal Carbide (111) Surfaces from Density-functional Theory: A Trend Study of Surface Electronic Factors J. Phys.: Condens. Matter 2010, 22, 375504
69. Ruberto, C.; Lundqvist, B. I. Nature of Adsorption On TiC(111) Investigated with Density-functional Calculations Phys. Rev. B 2007, 75, 235438