Ab initio thermodynamic modeling of electrified metal-oxide interfaces: Consistent treatment of electronic and ionic chemical potentials

Journal of Physical Chemistry C

Volumn 118, Issue 39, 2014, Pages 22663-22671

  Zeng, Zhenhua ^a,b   Hansen, Martin Hangaard ^a   Greeley, Jeffrey P ^b   Rossmeisl, Jan ^a   Björketun, Mårten E ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL POTENTIAL; ELECTRODES; ELECTROLYTES; METALLIC COMPOUNDS; METALS; QUANTUM CHEMISTRY; REACTION KINETICS; SOLID OXIDE FUEL CELLS (SOFC); YTTRIA STABILIZED ZIRCONIA; YTTRIUM METALLOGRAPHY;

AB INITIO THERMODYNAMICS; ACCURATE CALCULATIONS; ELECTROCHEMICAL INTERFACE; ELECTRODE-ELECTROLYTE INTERFACES; ENVIRONMENTAL PARAMETER; HYDROGEN OXIDATION REACTION; QUANTUM CHEMICAL CALCULATIONS; STRUCTURAL INFORMATION;

PHASE INTERFACES;

EID: 84907777071     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp507519a     Document Type: Article

References (52)

1. Steele, B. C. H.; Heinzel, A. Materials for Fuel-Cell Technologies Nature 2001, 414, 345-352
2. Atkinson, A.; Barnett, S.; Gorte, R. J.; Irvine, J. T. S.; Mcevoy, A. J.; Mogensen, M.; Singhal, S. C.; Vohs, J. Advanced Anodes for High-Temperature Fuel Cells Nat. Mater. 2004, 3, 17-27
3. Adler, S. B. Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes Chem. Rev. 2004, 104, 4791-4843
4. McIntosh, S.; Gorte, R. J. Direct Hydrocarbon Solid Oxide Fuel Cells Chem. Rev. 2004, 104, 4845-4865
5. 3 - δ Science 2009, 326, 126-129
6. Murray, E. P.; Tsai, T.; Barnett, S. A. A Direct-Methane Fuel Cell with a Ceria-Based Anode Nature 1999, 400, 649-651
7. Kresse, G.; Schmid, M.; Napetschnig, E.; Shishkin, M.; Kohler, L.; Varga, P. Structure of the Ultrathin Aluminum Oxide Film on NiAl(110) Science 2005, 308, 1440-1442
8. He, S.; Zeng, Z.; Arita, M.; Sawada, M.; Shimada, K.; Qiao, S.; Li, G.; Li, W.-X.; Zhang, Y.-F.; Zhang, Y. Band Structure and Fermi Surface of Atomically Uniform Lead Films New J. Phys. 2010, 12, 113034(9)
9. Carrasco, J.; Hodgson, A.; Michaelides, A. A Molecular Perspective of Water at Metal Interfaces Nat. Mater. 2012, 11, 667-674
10. Rossmeisl, J.; Bessler, W. G. Trends in Catalytic Activity for SOFC Anode Materials Solid State Ionics 2008, 178, 1694-1700
11. Mukherjee, J.; Linic, S. First-Principles Investigations of Electrochemical Oxidation of Hydrogen at Solid Oxide Fuel Cell Operating Conditions J. Electrochem. Soc. 2007, 154, B919-B924
12. Ingram, D. B.; Linic, S. First-Principles Analysis of the Activity of Transition and Noble Metals in the Direct Utilization of Hydrocarbon Fuels at Solid Oxide Fuel Cell Operating Conditions J. Electrochem. Soc. 2009, 156, B1457-B1465
13. 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
14. Anderson, A. B.; Vayner, E. Hydrogen Oxidation and Proton Transport at the Ni-Zirconia Interface in Solid Oxide Fuel Cell Anodes: Quantum Chemical Predictions Solid State Ionics 2006, 177, 1355-1399
15. 4, and CO Molecules at the Interface between Nickel and Yttria-Stabilized Zirconia: A Theoretical Study Based on DFT J. Phys. Chem. C 2009, 113, 21667-21678
16. Shishkin, M.; Ziegler, T. Hydrogen Oxidation at the Ni/Yttria-Stabilized Zirconia Interface: A Study Based on Density Functional Theory J. Phys. Chem. C 2010, 114, 11209-11214
17. Cucinotta, C. S.; Bernasconi, M.; Parrinello, M. Hydrogen Oxidation Reaction at the Ni/YSZ Anode of Solid Oxide Fuel Cells from First Principles Phys. Rev. Lett. 2011, 107, 206103(5)
18. Ammal, S. C.; Heyden, A. Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells J. Phys. Chem. Lett. 2012, 3, 2767-2772
19. Zeng, Z.; Björketun, M. E.; Ebbesen, S.; Mogensen, M. B.; Rossmeisl, J. The Origin of Electrolyte-Dopant Dependent Sulfur Poisoning of SOFC Anodes Phys. Chem. Chem. Phys. 2013, 15, 6769-6772
20. Filhol, J.-S.; Neurock, M. Elucidation of the Electrochemical Activation of Water over Pd by First Principles Angew. Chem., Int. Ed. 2006, 45, 402-406
21. Taylor, C. D.; Wasileski, S. A.; Filhol, J.-S.; Neurock, M. First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure Phys. Rev. B 2006, 73, 165402(16)
22. Skúlason, E.; Karlberg, G. S.; Rossmeisl, J.; Bligaard, T.; Greeley, J.; Jónsson, H.; Nørskov, J. K. Density Functional Theory Calculations for the Hydrogen Evolution Reaction in an Electrochemical Double Layer on the Pt(111) Electrode Phys. Chem. Chem. Phys. 2007, 9, 3241-3250
23. Wasileski, S. A.; Janik, M. J. A First-Principles Study of Molecular Oxygen Dissociation at an Electrode Surface: A Comparison of Potential Variation and Coadsorption Effects Phys. Chem. Chem. Phys. 2008, 10, 3613-3627
24. Schnur, S.; Groß, A. Properties of Metal-Water Interfaces Studied from First Principles New J. Phys. 2009, 11, 125003(25)
25. Tripkovic, V.; Björketun, M. E.; Skúlason, E.; Rossmeisl, J. Standard Hydrogen Electrode and Potential of Zero Charge in Density Functional Calculations Phys. Rev. B 2011, 84, 115452(11)
26. Rossmeisl, J.; Chan, K.; Ahmed, R.; Tripkovic, V.; Björketun, M. E. pH in Atomic Scale Simulations of Electrochemical Interfaces Phys. Chem. Chem. Phys. 2013, 15, 10321-10325
27. Cheng, Z.; Wang, J.-H.; Choi, Y.; Yang, L.; Lin, M. C.; Liu, M. From Ni-YSZ to Sulfur-Tolerant Anode Materials for SOFCs: Electrochemical Behavior, In Situ Characterization, Modeling, and Future Perspectives Energy Environ. Sci. 2011, 4, 4380-4409
28. Hansen, K. V.; Mogensen, M. B. Absence of Dopant Segregation to the Surface of Scandia and Yttria Co-Stabilized Zirconia Electrochem. Solid-State Lett. 2012, 15, B70-B71
29. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-Space Grid Implementation of the Projector Augmented Wave Method Phys. Rev. B 2005, 71, 035109(11)
30. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dułak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A.; Kristoffersen, H. H. Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method J. Phys.: Condens. Matter 2010, 22, 253202(24)
31. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
32. 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
33. Bengtsson, L. Dipole Correction for Surface Supercell Calculations Phys. Rev. B 1999, 59, 12301-12304
34. Zeng, Z.; Calle-Vallejo, F.; Mogensen, M. B.; Rossmeisl, J. Generalized Trends in the Formation Energies of Perovskite Oxides Phys. Chem. Chem. Phys. 2013, 15, 7526-7533
35. Kittel, C. Introduction to Solid State Physics, 8 th ed.; John Wiley & Sons: Hoboken, NJ, 2004.
36. 4 on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory J. Phys. Chem. C 2008, 112, 19662-19669
37. Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. I. First Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: The LDA + U Method J. Phys.: Condens. Matter 1997, 9, 767-808
38. Aguiar, J. A.; Ramasse, Q. M.; Asta, M.; Browning, N. D. Investigating the Electronic Structure of Fluorite-Structured Oxide Compounds: Comparison of Experimental EELS with First Principles Calculations J. Phys.: Condens. Matter 2012, 24, 295503(9)
39. Park, S.-G.; Magyari-Kope, B.; Nishi, Y. Electronic Correlation Effects in Reduced Rutile TiO2 within the LDA+U Method Phys. Rev. B 2010, 82, 115109(9)
40. Trasatti, S. The Concept and Physical Meaning of Absolute Electrode Potential: A Reassessment J. Electroanal. Chem. 1982, 139, 1-13
41. Trasatti, S. The Absolute Electrode Potential: An Explanatory Note (Recommendations 1986) Pure Appl. Chem. 1986, 58, 955-966
42. Trasatti, S. Surface Science and Electrochemistry: Concepts and Problems Surf. Sci. 1995, 335, 1-9
43. Hansen, W. N.; Kolb, D. M. The Work Function of Emersed Electrodes J. Electroanal. Chem. 1979, 100, 493-500
44. Schneider, J.; Franke, D.; Kolb, D. M. Image-Potential-Induced Surface States at the Ag(111)-Electrolyte Interface Surf. Sci. 1988, 198, 277-284
45. Tsiplakides, D.; Vayenas, C. G. Electrode Work Function and Absolute Potential Scale in Solid-State Electrochemistry J. Electrochem. Soc. 2001, 148, E189-E202
46. Cheng, J.; Sprik, M. Alignment of Electronic Energy Levels at Electrochemical Interfaces Phys. Chem. Chem. Phys. 2012, 14, 11245-11267
47. Tsiplakides, D.; Archonta, D.; Vayenas, C. G. Absolute Potential Measurements in Solid and Aqueous Electrochemistry Using Two Kelvin Probes and Their Implications for the Electrochemical Promotion of Catalysis Top. Catal. 2007, 44, 469-479
48. Björketun, M. E.; Zeng, Z.; Ahmed, R.; Tripkovic, V.; Thygesen, K. S.; Rossmeisl, J. Avoiding Pitfalls in the Modeling of Electrochemical Interfaces Chem. Phys. Lett. 2013, 555, 145-148
49. Rossmeisl, J.; Nørskov, J. K.; Taylor, C. D.; Janik, M. J.; Neurock, M. Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt J. Phys. Chem. B 2006, 110, 21833-21839
50. 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
51. Hansen, H. A.; Man, I. C.; Studt, F.; Abild-Pedersen, F.; Bligaard, T.; Rossmeisl, J. Electrochemical Chlorine Evolution at Rutile Oxide (110) Surfaces Phys. Chem. Chem. Phys. 2010, 12, 283-289
52. Su, H.-Y.; Gorlin, Y.; Man, I. C.; Calle-Vallejo, F.; Nørskov, J. K.; Jaramillo, T. F.; Rossmeisl, J. Identifying Active Surface Phases for Metal Oxide Electrocatalysts: A Study of Manganese Oxide Bi-Functional Catalysts for Oxygen Reduction and Water Oxidation Catalysts Phys. Chem. Chem. Phys. 2012, 14, 14010-14022