Site-specific scaling relations for hydrocarbon adsorption on hexagonal transition metal surfaces

Journal of Physical Chemistry C

Volumn 117, Issue 39, 2013, Pages 20078-20088

  Montemore, Matthew M ^a   Medlin, J Will ^a  

^a University of Colorado at Boulder   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION PROPERTIES; AGOSTIC INTERACTIONS; CATALYTIC PERFORMANCE; GAS-PHASE REACTANTS; HYDROCARBON ADSORPTION; PROPANE DEHYDROGENATION; TRANSITION METAL SURFACES;

ADSORBATES; CARBON; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FORECASTING; HYDROCARBONS;

ADSORPTION;

EID: 84885119468     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4076405     Document Type: Article

References (97)

1. Zaera, F. Molecular Approach to the Study of the Mechanisms of Alkyl Reactions on Metal Surfaces J. Mol. Catal. 1994, 86, 221-242
2. Papoian, G.; Nørskov, J. K.; Hoffmann, R. A Comparative Theoretical Study of the Hydrogen, Methyl, and Ethyl Chemisorption on the Pt(111) Surface J. Am. Chem. Soc. 2000, 122, 4129-4144
3. Albers, P.; Angert, H.; Prescher, G.; Seibold, K.; Parker, S. F. Catalyst Poisoning by Methyl Groups Chem. Commun. 1999, 1619-1620
4. Michaelides, A.; Hu, P. Softened C-H Modes of Adsorbed Methyl and their Implications for Dehydrogenation: An ab initio Study J. Chem. Phys. 2001, 114, 2523-2526
5. Driessen, M. D.; Grassian, V. A Comprehensive Study of the Reactions of Methyl Fragments from Methyl Iodide Dissociation on Reduced and Oxidized Silica-Supported Copper Nanoparticles J. Am. Chem. Soc. 1997, 119, 1697-1707
6. Lin, J. L.; Bent, B. E. Coupling and Disproportionation Reactions of Alkyl Iodides on a Single-Crystal Copper Surface: Alkyl Radicals versus Metal Alkyls J. Am. Chem. Soc. 1993, 115, 6943-6950
7. Yang, H.; Whitten, J. Ab Initio Chemisorption Studies of CH3 on Ni(111) J. Am. Chem. Soc. 1991, 113, 6442-6449
8. Kokalj, A.; Bonini, N.; de Gironcoli, S.; Sbraccia, C.; Fratesi, G.; Baroni, S. Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst J. Am. Chem. Soc. 2006, 128, 12448-12454
9. Chuang, T.; Chan, Y.; Chuang, P.; Klauser, R. The Surface Chemistry of Methyl and Methylene Radicals Adsorbed on Cu(111) J. Electron Spectrosc. Relat. Phenom. 1999, 98-99, 149-173
10. Zaera, F. Reversibility of C1 Hydrogenation-Dehydrogenation Reactions on Platinum Surfaces under Vacuum Langmuir 1991, 7, 1998-1999
11. Zheng, C.; Apeloig, Y.; Hoffmann, R. Bonding and Coupling of C1 Fragments on Metal Surfaces J. Am. Chem. Soc. 1988, 110, 749-774
12. De Koster, A.; van Santen, R. A. Molecular Orbital Studies of the Adsorption of CH3, CH2, and CH on Rh (111) and Ni (111) Surfaces J. Catal. 1991, 127, 141-166
13. Yang, H.; Whitten, J. Chemisorption of Atomic H and CHx Fragments on Ni (111) Surf. Sci. 1991, 255, 193-207
14. Liu, Z.-P.; Hu, P. A New Insight into Fischer-Tropsch Synthesis J. Am. Chem. Soc. 2002, 124, 11568-11569
15. Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. A DFT Study of the Chain Growth Probability in Fischer-Tropsch Synthesis J. Catal. 2008, 257, 221-228
16. Chen, J.; Liu, Z.-P. Origin of Selectivity Switch in Fischer-Tropsch Synthesis over Ru and Rh from First-Principles Statistical Mechanics Studies J. Am. Chem. Soc. 2008, 130, 7929-7937
17. Zhang, W.; Wu, P.; Li, Z.; Yang, J. First-Principles Thermodynamics of Graphene Growth on Cu Surfaces J. Phys. Chem. C 2011, 115, 17782-17787
18. Yang, M.-L.; Zhu, Y.-A.; Fan, C.; Sui, Z.-J.; Chen, D.; Zhou, X.-G. DFT Study of Propane Dehydrogenation on Pt Catalyst: Effects of Step Sites Phys. Chem. Chem. Phys. 2011, 13, 3257-3267
19. Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations Top. Catal. 2010, 53, 326-337
20. Fan, C.; Zhu, Y.; Xu, Y.; Zhou, Y.; Zhou, X.-G.; Chen, D. Origin of Synergistic Effect over Ni-based Bimetallic Surfaces: A Density Functional Theory Study J. Chem. Phys. 2012, 137, 014703
21. Ge, Q.; Neurock, M.; Wright, H. A.; Srinivasan, N. A First Principles Study of Carbon-Carbon Coupling over the 0001 Surfaces of Co and Ru J. Phys. Chem. B 2002, 106, 2826-2829
22. Wang, W.; Gong, J. Methanation of Carbon Dioxide: An Overview Front. Chem. Sci. Eng. 2011, 5, 2-10
23. DeWulf, D.; Jin, T.; Bard, A. Electrochemical and Surface Studies of Carbon Dioxide Reduction to Methane and Ethylene at Copper Electrodes in Aqueous Solutions J. Electrochem. Soc. 1989, 136, 1686-1691
24. Kaneco, S.; Iiba, K.; Suzuki, S.; Ohta, K.; Mizuno, T. Electrochemical Reduction of Carbon Dioxide to Hydrocarbons with High Faradaic Efficiency in LiOH/Methanol J. Phys. Chem. B 1999, 103, 7456-7460
25. Li, M.; Guo, W.; Jiang, R.; Zhao, L.; Lu, X.; Zhu, H.; Fu, D.; Shan, H. Mechanism of the Ethylene Conversion to Ethylidyne on Rh(111): A Density Functional Investigation J. Phys. Chem. C 2010, 114, 8440-8448
26. Goda, A. M.; Barteau, M. A.; Chen, J. G. Correlating Electronic Properties of Bimetallic Surfaces with Reaction Pathways of C2 Hydrocarbons J. Phys. Chem. B 2006, 110, 11823-11831
27. Pallassana, V.; Neurock, M.; Hansen, L. B.; Hammer, B.; Nørskov, J. K. Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers Phys. Rev. B 1999, 60, 6146-6154
28. Cheng, J.; Hu, P. Utilization of the Three-Dimensional Volcano Surface To Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis J. Am. Chem. Soc. 2008, 130, 10868-10869
29. Ferguson, G.; Mehmood, F.; Rankin, R.; Greeley, J. P.; Vajda, S.; Curtiss, L. A. Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts Top. Catal. 2012, 55, 353-365
30. Okamoto, Y.; Sugino, O. Hyper-Volcano Surface for Oxygen Reduction Reactions over Noble Metals J. Phys. Chem. C 2010, 114, 4473-4478
31. Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, G.; Lok, C. M. Brønsted-Evans-Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis J. Phys. Chem. C 2008, 112, 1308-1311
32. Sabatier, P. Hydrogénations et Déshydrogénations par Catalyse Ber. Dtsch. Chem. Ges. 1911, 44, 1984-2001
33. Wang, S.; Temel, B.; Shen, J.; Jones, G.; Grabow, L.; Studt, F.; Bligaard, T.; Abild-Pedersen, F.; Christensen, C.; Nørskov, J. K. Universal Brønsted-Evans-Polanyi Relations for C-C, C-O, C-N, N-O, N-N, and O-O Dissociation Reactions Catal. Lett. 2011, 141, 370-373
34. van Santen, R. A.; Neurock, M.; Shetty, S. G. Reactivity Theory of Transition-Metal Surfaces: A Brønsted-Evans-Polanyi Linear Activation Energy-Free-Energy Analysis Chem. Rev. 2010, 110, 2005-2048
35. 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
36. Liu, Z.-P.; Hu, P. General Trends in the Barriers of Catalytic Reactions on Transition Metal Surfaces J. Chem. Phys. 2001, 115, 4977-4980
37. Evans, M.; Polanyi, M. Inertia and Driving Force of Chemical Reactions Trans. Faraday Soc. 1938, 34, 11-24
38. Brønsted, J. N. Acid and Basic Catalysis Chem. Rev. 1928, 5, 231-338
39. Groß, A. Theoretical Surface Science: A Microscopic Perspective; Springer: New York, 2003.
40. Nilsson, A.; Pettersson, L. G. M.; Nørskov, J. K., Eds. Chemical Bonding at Surfaces and Interfaces; Elsevier: Oxford, U.K., 2008.
41. Schwank, J.; Linic, S. Measuring and Relating the Electronic Structures of Nonmodel Supported Catalytic Materials to Their Performance J. Am. Chem. Soc. 2009, 131, 2747-2754
42. Toyoda, E.; Jinnouchi, R.; Hatanaka, T.; Morimoto, Y.; Mitsuhara, K.; Visikovskiy, A.; Kido, Y. The d-Band Structure of Pt Nanoclusters Correlated with the Catalytic Activity for an Oxygen Reduction Reaction J. Phys. Chem. C 2011, 115, 21236-21240
43. Groß, A. Tailoring the Reactivity of Bimetallic Overlayer and Surface Alloy Systems J. Phys.: Condens. Matter 2009, 21, 084205
44. Ruban, A.; Hammer, B.; Stoltze, P.; Skriver, H. L.; Nørskov, J. K. Surface Electronic Structure and Reactivity of Transition and Noble Metals J. Mol. Catal. A: Chem. 1997, 115, 421-429
45. Hammer, B.; Nørskov, J. K. Electronic Factors Determining the Reactivity of Metal Surfaces Surf. Sci. 1995, 343, 211-220
46. Hammer, B.; Nørskov, J. K. Theoretical Surface Science and Catalysis-Calculations and Concepts Adv. Catal. 2000, 45, 71-129
47. Muscat, J.; Newns, D. Nature of the Bond in Hydrogen Chemisorption on Ni, Pd, and Pt Phys. Rev. Lett. 1979, 43, 2025-2028
48. Muscat, J.; Newns, D. Simple Model of Hydrogen and Lithium Chemisorption on Jellium Substrates Phys. Rev. B 1979, 19, 1270-1282
49. Xin, H.; Holewinski, A.; Linic, S. Predictive Structure-Reactivity Models for Rapid Screening of Pt-based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction ACS Catal. 2012, 2, 12-16
50. Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Effect of Strain on the Reactivity of Metal Surfaces Phys. Rev. Lett. 1998, 81, 2819-2822
51. Hyman, M.; Medlin, J. Effects of Electronic Structure Modifications on the Adsorption of Oxygen Reduction Reaction Intermediates on Model Pt (111)-Alloy Surfaces J. Phys. Chem. C 2007, 111, 17052-17060
52. Hofmann, T.; Yu, T. H.; Folse, M.; Weinhardt, L.; Bär, M.; Zhang, Y.; Merinov, B. V.; Myers, D. J.; Goddard, W. A., III; Heske, C. Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications J. Phys. Chem. C 2012, 116, 24016-24026
53. Mowbray, D. J.; Migani, A.; Walther, G.; Cardamone, D. M.; Rubio, A. Gold and Methane: A Noble Combination for Delicate Oxidation J. Phys. Chem. Lett. 2013, 4, 3006-3012
54. Shustorovich, E.; Sellers, H. The UBI-QEP Method: A Practical Theoretical Approach to Understanding Chemistry on Transition Metal Surfaces Surf. Sci. Rep. 1998, 31, 1-119
55. Nørskov, J. Covalent Effects in the Effective-Medium Theory of Chemical Binding: Hydrogen Heats of Solution in the 3d Metals Phys. Rev. B 1982, 26, 2875-2885
56. Newns, D. M. Self-Consistent Model of Hydrogen Chemisorption Phys. Rev. 1969, 178, 1123-1135
57. Moqadam, M.; Rahmani, M.; Karimi, Z.; Naderifar, A. A UBI-QEP Microkinetic Study for Fischer-Tropsch Synthesis on Iron Catalysts Procedia Eng. 2012, 42, 34-44
58. Calle-Vallejo, F.; Martnez, J. I.; Garca-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
59. Salciccioli, M.; Vlachos, D. G. Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition ACS Catal. 2011, 1, 1246-1256
60. Salciccioli, M.; Chen, Y.; Vlachos, D. G. Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals J. Phys. Chem. C 2010, 114, 20155-20166
61. Jones, G.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K.; Bligaard, T. Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces Chem. Eng. Sci. 2011, 66, 6318-6323
62. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skúlason, E.; Bligaard, T.; Nørskov, J. K. Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Phys. Rev. Lett. 2007, 99, 016105
63. Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J. A.; Nørskov, J. K.; Mavrikakis, M. Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans- Polanyi Relations J. Am. Chem. Soc. 2009, 131, 5809-5815
64. Jones, G.; Bligaard, T.; Abild-Pedersen, F.; Nørskov, J. K. Using Scaling Relations to Understand Trends in the Catalytic Activity of Transition Metals J. Phys.: Condens. Matter 2008, 20, 064239
65. Fernández, E.; Moses, P.; Toftelund, A.; Hansen, H. A.; Martnez, J. I.; Abild-Pedersen, F.; Kleis, J.; Hinnemann, B.; Rossmeisl, J.; Bligaard, T.; Nørskov, J. K. Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces Angew. Chem., Int. Ed. 2008, 47, 4683-4686
66. Jiang, T.; Mowbray, D. J.; Dobrin, S.; Falsig, H.; Hvolbæk, B.; Bligaard, T.; Nørskov, J. K. Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces J. Phys. Chem. C 2009, 113, 10548-10553
67. Fu, Q.; Cao, X.; Luo, Y. Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles J. Phys. Chem. C 2013, 117, 2849-2854
68. Montemore, M.; Medlin, J. A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals J. Phys. Chem. C 2013, 117, 2835-2843
69. 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
70. Kresse, G.; Hafner, J. Ab initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
71. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Sing, 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
72. Yang, M.-M.; Bao, X.-H.; Li, W.-X. Density Functional Theory Study of CHx (x= 1-3) Adsorption on Clean and CO Precovered Rh (111) Surfaces J. Chem. Phys. 2007, 127, 024705
73. Montemore, M. M.; Medlin, J. W. A Density Functional Study of C1-C4 Alkyl Adsorption on Cu(111) J. Chem. Phys. 2012, 136, 204710
74. Karp, E.; Silbaugh, T.; Campbell, C. Energetics of Adsorbed CH3 on Pt (111) by Calorimetry J. Am. Chem. Soc. 2013, 135, 5208-5211
75. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
76. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1774
77. Monkhorst, H.; Pack, J. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
78. Tarni, M.; Cignoni, P.; Montani, C. Ambient Occlusion and Edge Cueing to Enhance Real Time Molecular Visualization IEEE Trans. Vis. Comput. Graphics 2006, 12, 1-8
79. CiobiîcaÌ, I. M.; Frechard, F.; van Santen, R. A.; Kleyn, A. W.; Hafner, J. A Theoretical Study of CHx Chemisorption on the Ru(0001) Surface Chem. Phys. Lett. 1999, 311, 185-192
80. Harrison, W. A. Electronic Structure and the Properties of Solids; W. H. Freeman and Company: San Francisco, CA, 1980.
81. Xin, H.; Holewinski, A.; Schweitzer, N.; Nikolla, E.; Linic, S. Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties Top. Catal. 2012, 55, 376-390
82. Calle-Vallejo, F.; Koper, M. T. M. First-Principles Computational Electrochemistry: Achievements and Challenges Electrochim. Acta 2012, 84, 3-11
83. Minot, C.; van Hove, M. A.; Somorjai, G. A. A Covalent Model for the Bonding of Adsorbed Hydrocarbon Fragments on the (111) Face of Platinum Surf. Sci. 1982, 127, 441-460
84. Kua, J.; Faglioni, F.; Goddard, W. Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH nm (CH3) m with n= 1, 2, 3 and maîL′d′ n on Pt, Ir, Os, Pd, Rh, and Ru J. Am. Chem. Soc. 2000, 122, 2309-2321
85. Gavin, R. M.; Reutt, J.; Muetterties, E. Metal-hydrogen bridge bonding of hydrocarbons on metal surfaces Proc. Natl. Acad. Sci. U.S.A. 1981, 78, 3981-3985
86. IÌnogÌlu, N.; Kitchin, J. R. New Solid-State Table: Estimating d-Band Characteristics for Transition Metal Atoms Mol. Simul. 2010, 36, 633-638
87. Sheppard, N.; de la Cruz, C. Vibrational Spectra of Hydrocarbons Adsorbed on Metals:: Part II. Adsorbed Acyclic Alkynes and Alkanes, Cyclic Hydrocarbons Including Aromatics, and Surface Hydrocarbon Groups Derived from the Decomposition of Alkyl Halides, etc Adv. Catal. 1998, 42, 181-313
88. Solymosi, F.; Klivényi, G. HREELS study of CH3I and CH3 adsorbed on Rh (111) surface J. Electron. Spectrosc. Relat. Phenom. 1993, 64/65, 499-506
89. Cheng, J.; Hu, P.; Ellis, P.; French, S.; Kelly, S.; Lok, C. M. Chain Growth Mechanism in Fischer-Tropsch Synthesis: A DFT Study of C-C Coupling over Ru, Fe, Rh, and Re Surfaces J. Phys. Chem. C 2008, 112, 6082-6086
90. Jones, G.; Jakobsen, J. G.; Shim, S. S.; Kleis, J.; Andersson, M. P.; Rossmeisl, J.; Abild-Pedersen, F.; Bligaard, T.; Helveg, S.; Hinnemann, B.; Rostrup-Nielsen, J. R.; Chorkendorff, I.; Sehested, J.; Nørskov, J. K. First Principles Calculations and Experimental Insight into Methane Steam Reforming over Transition Metal Catalysts J. Catal. 2008, 259, 147-160
91. Quiroga, M. M. B.; Luna, A. E. C. Kinetic Analysis of Rate Data for Dry Reforming of Methane Ind. Eng. Chem. Res. 2007, 46, 5265
92. Rezaei, M.; Alavi, S.; Sahebdelfar, S.; Yan, Z.-F. Syngas Production by Methane Reforming with Carbon Dioxide on Noble Metal Catalysts J. Nat. Gas Chem. 2006, 15, 327-334
93. Bharadwaj, S.; Schmidt, L. Olefins by Catalytic Oxidation of Alkanes in Fluidized-Bed Reactors J. Catal. 1995, 155, 403-413
94. Yokoyama, C.; Bharadwaj, S.; Schmidt, L. Platinum-Tin and Platinum-Copper Catalysts for Autothermal Oxidative Dehydrogenation of Ethane to Ethylene Catal. Lett. 1996, 38, 181-188
95. Bharadwaj, S.; Yokoyama, C.; Schmidt, L. Catalytic Partial Oxidation of Alkanes on Silver in Fluidized Bed and Monolith Reactors Appl. Catal., A 1996, 140, 73-97
96. Bhasin, M.; McCain, J.; Vora, B.; Imai, T.; Pujadó, P. R. Dehydrogenation and Oxydehydrogenation of Paraffins to Olefins Appl. Catal., A 2001, 221, 397-419
97. Yang, M.; Zhu, Y.; Zhou, X.; Sui, Z.; Chen, D. First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts ACS Catal. 2012, 2, 1247-1258