Probing the coverage dependence of site and adsorbate configurational correlations on (111) surfaces of late transition metals

Journal of Physical Chemistry C

Volumn 118, Issue 44, 2014, Pages 25597-25602

  Xu, Zhongnan ^a   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; SURFACE REACTIONS;

ADSORPTION ENERGIES; CRITICAL QUESTIONS; GEOMETRIC SIMILARITY; INDUSTRIAL CONDITIONS; LATE TRANSITION METALS; MULTISTEP REACTIONS; QUANTUM CHEMICAL CALCULATIONS; SCALING RELATIONSHIPS;

TRANSITION METALS;

EID: 84908637059     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp508805h     Document Type: Article

References (43)

1. Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Effect of Strain on the Reactivity of Metal Surfaces. Phys. Rev. Lett. 1998, 81, 2819-2822.
2. Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces. Phys. Rev. Lett. 2004, 93, 156801.
3. Liu, P.; Nørskov, J. K. Ligand and Ensemble Effects in Adsorption on Alloy Surfaces. Phys. Chem. Chem. Phys. 2001, 3, 3814-3818.
4. Hammer, B.; Nielsen, O.; Nørskov, J. Structure Sensitivity in Adsorption: CO Interaction With Stepped and Reconstructed Pt Surfaces. Catal. Lett. 1997, 46, 31-35.
5. ̄noʇlu, N.; Kitchin, J. R. Simple Model Explaining and Predicting Coverage-Dependent Atomic Adsorption Energies on Transition Metal Surfaces. Phys. Rev. B 2010, 82, 045414.
6. Grabow, L. C.; Hvolbæk, B.; Nørskov, J. K. Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals. Top. Catal. 2010, 53, 298-310.
7. Getman, R. B.; Schneider, W. F. DFT-Based Coverage-Dependent Model of Pt-Catalyzed NO Oxidation. ChemCatChem. 2010, 2, 1450-1460.
8. 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.
9. Kitchin, J. R. Correlations in Coverage-Dependent Atomic Adsorption Energies on Pd(111). Phys. Rev. B 2009, 79, 205412.
10. Fernández, E. M.; Moses, P. G.; Toftelund, A.; Hansen, H. A.; Martínez, 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.
11. Rossmeisl, J.; Qu, Z.-W.; Zhu, H.; Kroes, G.-J.; Nørskov, J. Electrolysis of Water on Oxide Surfaces. J. Electroanal. Chem. 2007, 607, 83-89.
12. Man, I. C.; Su, H.-Y.; Calle-Vallejo, F.; Hansen, H. A.; Martìnez, J. I.; Inoglu, N. G.; Kitchin, J.; Jaramillo, T. F.; Nørskov, J. K.; Rossmeisl, J. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces. ChemCatChem. 2011, 3, 1159-1165.
13. 2 Reduction. Phys. Chem. Chem. Phys. 2012, 14, 1235-1245.
14. Vojvodic, A.; Medford, A. J.; Studt, F.; Abild-Pedersen, F.; Khan, T. S.; Bligaard, T.; Nørskov, J. Exploring the Limits: A Low-Pressure, Low-Temperature Haber-Bosch Process. Chem. Phys. Lett. 2014, 598, 108-112.
15. 2 Electroreduction To Methane on Transition-Metal Catalysts. J. Phys. Chem. Lett. 2012, 3, 251-258.
16. Toftelund, A.; Man, I. C.; Hansen, H. A.; Abild-Pedersen, F.; Bligaard, T.; Rossmeisl, J.; Studt, F. Volcano Relations for Oxidation of Hydrogen Halides Over Rutile Oxide Surfaces. ChemCatChem. 2012, 4, 1856-1861.
17. Yoo, J. S.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F. Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. ACS Catal. 2014, 4, 1226-1233.
18. Studt, F.; Abild-Pedersen, F.; Hansen, H. A.; Man, I. C.; Rossmeisl, J.; Bligaard, T. Volcano Relation for the Deacon Process Over Transition-Metal Oxides. ChemCatChem. 2010, 2, 98-102.
19. 4. Angew. Chem., Int. Ed. 2011, 50, 4601-4605.
20. Rankin, R. B.; Greeley, J. Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces From First Principles. ACS Catal. 2012, 2, 2664-2672.
21. Medford, A. J.; Lausche, A. C.; Abild-Pedersen, F.; Temel, B.; Schjødt, N. C.; Nørskov, J. K.; Studt, F. Activity and Selectivity Trends in Synthesis Gas Conversion To Higher Alcohols. Top. Catal. 2014, 57, 135-142.
22. Liu, B.; Greeley, J. A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces. Phys. Chem. Chem. Phys. 2013, 15, 6475-6485.
23. Zaffran, J.; Michel, C.; Auneau, F.; Delbecq, F.; Sautet, P. Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity. ACS Catal. 2014, 4, 464-468.
24. Ferrin, P.; Mavrikakis, M. Structure Sensitivity of Methanol Electrooxidation on Transition Metals. J. Am. Chem. Soc. 2009, 131, 14381-14389.
25. 2S Decomposition on the (111) Surfaces of Model Pd-Alloys. Surf. Sci. 2007, 601, 5382-5393.
26. 2, Using DFT Calculations. J. Phys. Chem. C 2009, 113, 9698-9709.
27. Montemore, M. M.; Medlin, J. W. Scaling Relations Between Adsorption Energies for Computational Screening and Design of Catalysts. Catal. Sci. Technol. 2014, 4, 3748-3761.
28. Miller, S. D.; Ínoʇlu, N.; Kitchin, J. R. Configurational Correlations in the Coverage Dependent Adsorption Energies of Oxygen Atoms on Late Transition Metal fcc(111) Surfaces. J. Chem. Phys. 2011, 134, 104709.
29. 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.
30. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1997, 78, 1396-1396.
33. Montemore, M. M.; Medlin, J. W. A Unified Picture of Adsorption on Transition Metals Through Different Atoms. J. Am. Chem. Soc. 2014, 136, 9272-9275.
34. Hammer, B.; Morikawa, Y.; Nørskov, J. K. CO Chemisorption At Metal Surfaces and Overlayers. Phys. Rev. Lett. 1996, 76, 2141-2144.
35. Miller, S. D.; Kitchin, J. R. Relating the Coverage Dependence of Oxygen Adsorption on Au and Pt fcc(111) Surfaces Through Adsorbate-Induced Surface Electronic Structure Effects. Surf. Sci. 2009, 603, 794-801.
36. Ma, S.; Jiao, Z.; Wang, T.; Dai, X. First-Principles Studies of Oxygen Chemisorption on Co(0001). Surf. Sci. 2014, 619, 90-97.
37. Grimme, S. Semiempirical GGA-Type Density Functional Constructed With a Long-Range Dispersion Correction. J. Comput. Chem. 2006, 27, 1787-1799.
38. Xin, H.; Linic, S. Communications: Exceptions To the d-band Model of Chemisorption on Metal Surfaces: The Dominant Role of Repulsion Between Adsorbate States and Metal d-states. J. Chem. Phys. 2010, 132, 221101.
39. Calle-Vallejo, F.; Martínez, 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.
40. Lausche, A. C.; Medford, A. J.; Khan, T. S.; Xu, Y.; Bligaard, T.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F. On the Effect of Coverage-Dependent Adsorbate-Adsorbate Interactions for CO Methanation on Transition Metal Surfaces. J. Catal. 2013, 307, 275-282.
41. Miller, S.; Pushkarev, V.; Gellman, A.; Kitchin, J. Simulating Temperature Programmed Desorption of Oxygen on Pt(111) Using DFT Derived Coverage Dependent Desorption Barriers. Top. Catal. 2014, 57, 106-117.
42. Bray, J.; Smith, J.; Schneider, W. Coverage-Dependent Adsorption At a Low Symmetry Surface: DFT and Statistical Analysis of Oxygen Chemistry on Kinked Pt(321). Top. Catal. 2014, 57, 89-105.
43. Tan, T. L.; Wang, L.-L.; Johnson, D. D.; Bai, K. Hydrogen Deposition on Pt(111) During Electrochemical Hydrogen Evolution From a First-Principles Multiadsorption-Site Study. J. Phys. Chem. C 2013, 117, 22696-22704.