Cobalt Spinel at Various Redox Conditions: DFT+U Investigations into the Structure and Surface Thermodynamics of the (100) Facet

Journal of Physical Chemistry C

Volumn 119, Issue 33, 2015, Pages 19180-19191

  Zasada, Filip ^a   Piskorz, Witold ^a   Sojka, Zbigniew ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COBALT; OXYGEN; SURFACE DEFECTS; THERMODYNAMICS;

AB INITIO THERMODYNAMICS; ANIONIC VACANCIES; OVER-STOICHIOMETRIC; OXIDIZING CONDITIONS; OXYGEN PARTIAL PRESSURE; REDUCING CONDITIONS; SPIN CONFIGURATIONS; SURFACE THERMODYNAMICS;

OXYGEN VACANCIES;

EID: 84939863482     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05136     Document Type: Article

References (54)

1. Yoshino, H.; Ohnishi, C. H.; Hosokawa, S.; Wada, K.; Inoue, M. Optimized Synthesis Method for K/Co3O4 Catalyst Towards Direct Decomposition of N2O J. Mater. Sci. 2011, 46, 797-805 10.1007/s10853-010-4818-4
2. Wilczkowska, E.; Krawczyk, K.; Petryk, J.; Sobczak, J. W.; Kaszkur, Z. Direct Nitrous Oxide Decomposition With a Cobalt Oxide Catalyst Appl. Catal., A 2010, 389, 165-172 10.1016/j.apcata.2010.09.016
3. Amrousse, R.; Tsutsumi, A.; Bachar, A.; Lahcene, D. N2O Catalytic Decomposition over Nano-sized Particles of Co-substituted Fe3O4 Substrates Appl. Catal., A 2013, 450, 253-260 10.1016/j.apcata.2012.10.036
4. Zasada, F.; Grybos̈, J.; Indyka, P.; Piskorz, W.; Kaczmarczyk, J.; Sojka, Z. Surface Structure and Morphology of M[CoM′]O4 (M = Mg, Zn, Fe, Co and M′ = Ni, Al, Mn, Co) Spinel Nanocrystals-DFT+U and TEM Screening Investigations J. Phys. Chem. C 2014, 118, 19085-19097 10.1021/jp503737p
5. Xie, X.; Li, Y.; Liu, Z.-Q.; Haruta, M.; Shen, W. Low-temperature Oxidation of CO Catalysed by Co3O4 nanorods Nature 2009, 458, 746-749 10.1038/nature07877
6. Grillo, F.; Natile, M. M.; Glisenti, A. Low Temperature Oxidation of Carbon Monoxide: The Influence of Water and Oxygen on the Reactivity of a Co3O4 Powder Surface Appl. Catal., B 2004, 48, 267-274 10.1016/j.apcatb.2003.11.003
7. Petryk, J.; Kolakowska, E. Cobalt Oxide Catalysts for Ammonia Oxidation Activated with Cerium and Lanthanum Appl. Catal., B 2000, 24, 121-128 10.1016/S0926-3373(99)00099-5
8. Schmidt-Szałowski, K.; Krawczyk, K.; Petryk, J. The Properties of Cobalt Oxide Catalyst for Ammonia Oxidation Appl. Catal., A 1998, 175, 147-157 10.1016/S0926-860X(98)00206-3
9. Finocchio, E.; Busca, G.; Lorenzelli, V.; Escribano, V. S. FTIR Studies on the Selective Oxidation and Combustion of Light Hydrocarbons at Metal Oxide Surfaces. Part 2.-Propane and Propene Oxidation on Co3O4 J. Chem. Soc., Faraday Trans. 1996, 92, 1587-1593 10.1039/ft9969201587
10. Liotta, L. F.; Di Carlo, G.; Pantaleo, G.; Deganello, G. Catalytic Performance of Co3O4/CeO2 and Co3O4/CeO2-ZrO2 Composite Oxides for Methane Combustion: Influence of Catalyst Pretreatment Temperature and Oxygen Concentration in the Reaction Mixture Appl. Catal., B 2007, 70, 314-322 10.1016/j.apcatb.2005.12.023
11. Tyo, E. C.; Yin, C. R.; Di Vece, M.; Qian, Q.; Kwon, G.; Lee, S.; Lee, B.; DeBartolo, J. E.; Seifert, S.; Winans, R. E. et al. Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity ACS Catal. 2012, 2, 2409-2423 10.1021/cs300479a
12. Liu, Y.; Higgins, D. C.; Wu, J.; Fowler, M.; Chen, Z. Cubic Spinel Cobalt Oxide/multi-Walled Carbon Nanotube Composites as an Efficient Bifunctional Electrocatalyst for Oxygen Reaction Electrochem. Commun. 2013, 34, 125-129 10.1016/j.elecom.2013.05.035
13. Stelmachowski, P.; Maniak, G.; Kaczmarczyk, J.; Zasada, F.; Piskorz, W.; Kotarba, A.; Sojka, Z. Mg and Al Substituted Cobalt Spinels as Catalysts for Low Temperature deN2O-Evidence for Octahedral Cobalt Active Sites Appl. Catal., B 2014, 146, 105-111 10.1016/j.apcatb.2013.05.027
14. Maniak, G.; Stelmachowski, P.; Kotarba, A.; Sojka, Z.; Rico-Pérez, V.; Bueno-López, A. Rationales for the Selection of the Best Precursor for Potassium Doping of Cobalt Spinel Based deN2O Catalyst Appl. Catal., B 2013, 136-137, 302-307 10.1016/j.apcatb.2013.01.068
15. Inger, M.; Kowalik, P.; Saramok, M.; Wilk, M.; Stelmachowski, P.; Maniak, G.; Granger, P.; Kotarba, A.; Sojka, Z. Laboratory and Pilot Scale Synthesis, Characterization and Reactivity of Multicomponent Cobalt Spinel Catalyst for Low Temperature Removal of N2O From Nitric Acid Plant Tail Gases Catal. Today 2011, 176, 365-368 10.1016/j.cattod.2010.11.044
16. Ding, Y.; Xu, L.; Chen, C.; Shen, X.; Suib, S. L. Syntheses of Nanostructures of Cobalt Hydrotalcite Like Compounds and Co3O4 Via a Microwave-assisted Reflux Method J. Phys. Chem. C 2008, 112, 8177-8183 10.1021/jp0773839
17. Feng, J. H.; Zeng, C. Size-controlled Growth of Co3O4 nanocubes Chem. Mater. 2003, 15, 2829-2835 10.1021/cm020940d
18. Kapteijn, F.; Rodriguez-Mirasol, J.; Moulijn, J. A. Heterogeneous Catalytic Decomposition of Nitrous oxide Appl. Catal., B 1996, 9, 25-64 10.1016/0926-3373(96)90072-7
19. Liu, X.; Qiu, G.; Li, X. Shape-controlled Synthesis and Properties of Uniform Spinel Cobalt Oxide Nanocubes Nanotechnology 2005, 16, 3035-3040 10.1088/0957-4484/16/12/051
20. Montoya, A.; Haynes, B. S. Periodic Density Functional Study of Co3O4 Surfaces Chem. Phys. Lett. 2011, 502, 63-68 10.1016/j.cplett.2010.12.015
21. Zasada, F.; Piskorz, W.; Cristol, S.; Paul, J.-F.; Kotarba, A.; Sojka, Z. Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria J. Phys. Chem. C 2010, 114, 22245-22253 10.1021/jp109264b
22. Shojaee, K.; Montoya, A.; Haynes, B. S. Insight Into Oxygen Stability and Vacancy Formation on Co3O4 Model Slabs Comput. Mater. Sci. 2013, 72, 15-25 10.1016/j.commatsci.2013.02.001
23. Chen, J.; Selloni, A. Electronic States and Magnetic Structure at the Co3O4(110) Surface: A First-Principles Study Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 085306 10.1103/PhysRevB.85.085306
24. Chen, J.; Selloni, A. Water Adsorption and Oxidation at the Co3O4 (110) Surface J. Phys. Chem. Lett. 2012, 3, 2808-2814 10.1021/jz300994e
25. Xu, X.-L.; Chen, Z.-H.; Li, Y.; Chen, W.-K.; Li, J.-Q. Bulk and Surface Properties of Spinel Co3O4 by Density Functional Calculations Surf. Sci. 2009, 603, 653-658 10.1016/j.susc.2008.12.036
26. Xu, X.-L.; Yang, E.; Li, J.-Q.; Li, Y.; Chen, W.-K. A DFT Study of CO Catalytic Oxidation by N2O or O2 on the Co3O4 (110) Surface ChemCatChem 2009, 1, 384-392 10.1002/cctc.200900115
27. Hu, L.; Sun, K.; Peng, Q.; Xu, B.; Li, Y. Surface Active Sites on Co3O4 Nanobelt and Nanocube Model Catalysts for CO Oxidation Nano Res. 2010, 3, 363-368 10.1007/s12274-010-1040-2
28. Xiao, J.; Kuang, Q.; Yang, S.; Xiao, F.; Wang, S.; Guo, L. Surface Structure Dependent Electrocatalytic Activity of Co3O4 Anchored on Graphene Sheets toward Oxygen Reduction Reaction Sci. Rep. 2013, 3, 2300-1-2300-8 10.1038/srep02300
29. Piskorz, W.; Zasada, F.; Stelmachowski, P.; Kotarba, A.; Sojka, Z. Decomposition of N2O Over the Surface of Cobalt Spinel: A DFT Account of Reactivity Experiments Catal. Today 2008, 137, 418-422 10.1016/j.cattod.2008.02.027
30. Hafner, J. Ab-initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond J. Comput. Chem. 2008, 29, 2044-2078 10.1002/jcc.21057
31. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
33. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-energy-loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 57, 1505-1509 10.1103/PhysRevB.57.1505
34. Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides Within the GGA+U Framework Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 195107-1-195107-6 10.1103/PhysRevB.73.195107
35. García-Mota, M.; Bajdich, M.; Viswanathan, V.; Vojvodic, A.; Bell, A. T.; Nørskov, J. K. Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides J. Phys. Chem. C 2012, 116, 21077-21082 10.1021/jp306303y
36. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
37. Methfessel, M.; Paxton, A. T. High-precision Sampling for Brillouin-zone Integration in Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 40, 3616-3621 10.1103/PhysRevB.40.3616
38. Murnaghan, F. D. The Compressibility of Media under Extreme Pressures Proc. Natl. Acad. Sci. U. S. A. 1944, 30, 244-247 10.1073/pnas.30.9.244
39. Bader, W. Chem. Rev. 1991, 91, 893-928 10.1021/cr00005a013
40. Reuter, K.; Scheffler, M. Composition, Structure, and Stability of RuO2(110) as a Function of Oxygen Pressure Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 65, 035406-1-035406-11 10.1103/PhysRevB.65.035406
41. Piskorz, W.; Grybos, J.; Zasada, F.; Zapała, P.; Cristol, S.; Paul, J.-F.; Sojka, Z. Periodic DFT Study of the Tetragonal ZrO2 Nanocrystals: Equilibrium Morphology Modeling and Atomistic Surface Hydration Thermodynamics J. Phys. Chem. C 2012, 116, 19307-19320 10.1021/jp3050059
42. Hirano, T. MOPAC Manual, 7 th ed.; Stewart, J. P., Ed.; 1993.
43. Liu, X.; Prewitt, C. T. High-temperature X-ray Diffraction Study of Co3O4: Transition From Normal to Disordered Spinel Phys. Chem. Miner. 1990, 17, 168-172 10.1007/BF00199669
44. Zakutayev, A.; Paudel, T. R.; Ndione, P. F.; Perkins, J. D.; Lany, S.; Zunger, A.; Ginley, D. S. Cation Off-stoichiometry Leads to High p-Type Conductivity and Enhanced Transparency in Co2ZnO4 and Co2NiO4 Thin Films Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 085204-1-085204-8 10.1103/PhysRevB.85.085204
45. Qiao, L.; Xiao, H. Y.; Meyer, H. M.; Sun, J. N.; Rouleau, C. M.; Puretzky, A. A.; Geohegan, D. B.; Ivanov, I. N.; Yoon, M.; Weber, W. J. et al. Nature of the Band Gap and Origin of the Electro-/photo-activity of Co3O4 J. Mater. Chem. C 2013, 1, 4628-4633 10.1039/c3tc30861h
46. Selcuk, S.; Selloni, A. DFT+U Study of the Surface Structure and Stability of Co3O4(110): Dependence on U J. Phys. Chem. C 2015, 119, 9973-9979 10.1021/acs.jpcc.5b02298
47. Chen, J.; Wu, X.; Selloni, A. Electronic Structure and Bonding Properties of Cobalt Oxide in the Spinel Structure Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 245204-1-245204-7 10.1103/PhysRevB.83.245204
48. Zasada, F.; Piskorz, W.; Stelmachowski, P.; Kotarba, A.; Paul, J.-F.; Płociński, T.; Kurzydłowski, K. J.; Sojka, Z. Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals-Retrieving 3D Shapes from 2D Images J. Phys. Chem. C 2011, 115, 6423-6432 10.1021/jp200581s
49. Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. First-principles LDA+U and GGA+U Study of Cerium Oxides: Dependence on the Effective U Parameter Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 35115-1-35115-8 10.1103/PhysRevB.75.035115
50. Walsh, A.; Wei, S.-H.; Yan, Y.; Al-Jassim, M. M.; Turner, J. A.; Woodhouse, M.; Parkinson, B. A. Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-functional Theory Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 165119-1-165119-9 10.1103/PhysRevB.76.165119
51. Xu, X.-L.; Chen, Z.-H.; Li, Yi.; Chen, W.-K.; Li, J.-Q. Bulk and Surface Properties of Spinel Co3O4 by Density Functional Calculations Surf. Sci. 2009, 603, 653-658 10.1016/j.susc.2008.12.036
52. Shinde, V. R.; Mahadik, S. B.; Gujar, T. P.; Lokhande, C. D. Supercapacitive Cobalt Oxide (Co3O4) Thin Films by Spray Pyrolysis Appl. Surf. Sci. 2006, 252, 7487-7492 10.1016/j.apsusc.2005.09.004
53. Bracconi, P.; Berthold, L.; Dufur, L. C. In Reactivity of Solids; Wood, J.; Lindqvist, O.; Helgesson, C.; Vannerberg, N.-G., Eds.; Springer: New York, 1977; p 311.
54. Andersson, D. A.; Stanek, C. R. Mixing and Non-stoichiometry in Fe-Ni-Cr-Zn-O Spinel Compounds: Density Functional Theory Calculations Phys. Chem. Chem. Phys. 2013, 15, 15550-15564 10.1039/c3cp50312g