High surface reactivity and water adsorption on NiFe2O 4 (111) surfaces

Journal of Physical Chemistry C

Volumn 117, Issue 11, 2013, Pages 5678-5683

  Kumar, Priyank V ^a   Short, Michael P ^a   Yip, Sidney ^a   Yildiz, Bilge ^a   Grossman, Jeffrey C ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; DISSOCIATION REACTIONS; INDUSTRIAL PROCESSS; MOLECULAR LEVELS; STRONG INTERACTION; SURFACE REACTIVITY; SURFACE RESONANCE; WATER-GAS-SHIFT REACTIONS;

ADSORPTION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; DISSOCIATION; FERRITE; FERRITES; FREE RADICALS; GYRATORS; MOLECULAR ORBITALS; NUCLEAR REACTORS; SURFACE PROPERTIES; TRANSITION METALS; WATER GAS SHIFT;

SURFACE STRUCTURE;

EID: 84875425615     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp309434a     Document Type: Article

References (27)

1. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, U.K., 1994.
2. Rangel, M. d. C.; Sassaki, R. M.; Galembeck, F. Effect of Chromium on Magnetite Formation Catal. Lett. 1995, 33, 237-254
3. Khan, A.; Chen, P.; Boolchand, P.; Smirniotis, P. G. Modified Nano-crystalline Ferrites for High-Temperature WGS Membrane Reactor Applications J. Catal. 2008, 253, 91-104
4. Suzuki, Y. Epitaxial Spinel Ferrite Thin Films Annu. Rev. Mater. Res. 2001, 31, 265-289
5. Reddy, G. K.; Gunasekera, K.; Boolchand, P.; Dong, J.; Smirniotis, P. G. High Temperature Water Gas Shift Reaction over Nanocrystalline Copper Codoped-Modified Ferrites J. Phys. Chem. C 2011, 115, 7586-7595
6. 4 from First Principles Phys. Rev. B 2010, 82, 104117
7. Deshon, J.; Frattini, P. Adsorption of Boric Acid on Synthetic Fuel Crud Oxides; EPRI: Palo Alto, CA, 2002; p 1003384.
8. 2 Precipitates in Fuel Rod Deposits in AOA-affected High Boiling Duty PWR Core J. Nucl. Mater. 2008, 374, 248-269
9. Deshon, J. PWR Axial Offset Anomaly (AOA) Guidelines, Revision 1; EPRI: Palo Alto, CA, 2004; p 1008012.
10. Kumar, P. V.; Short, M. P.; Yip, S.; Yildiz, B.; Grossman, J. C. First-Principles Assessment of the Reactions of Boric Acid on NiO(001) and ZrO2(-111) Surfaces J. Phys. Chem. C 2012, 116, 10113-10119
11. Zhou, C.; Zhang, Q.; Chen, L.; Han, B.; Ni, G.; Wu, J.; Garg, D.; Cheng, H. Density Functional Theory Study of Water Dissociative Chemisorption on the Fe3O4(111) Surface J. Phys. Chem. C 2010, 114, 21405-21410
12. 4 Catalysts by Combustion Reaction J. Mater. Sci. 2006, 41, 4871-4875
13. 4(111): Spin-Density Functional Theory and On-site Coulomb Interactions Phys. Rev. B 2008, 77, 075407
14. Rim, K. T.; Eom, D.; Chan, S.-W.; Flytzani-Stephanopoulos, M.; Flynn, G. W.; Wen, X.-D.; Batista, E. R. Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis J. Am. Chem. Soc. 2012, 134, 18979-18985
15. Perron, H.; Mellier, T.; Domain, C.; Roques, J.; Simoni, E.; Drot, R.; Catalette, H. Structural Investigation and Electronic Properties of the Nickel Ferrite NiFe2O4: a Periodic Density Functional Theory Approach J. Phys.: Condens. Matter 2007, 19, 346219
16. Fritsch, D.; Ederer, C. Effect of Epitaxial Strain on the Cation Distribution in Spinel Ferrites CoFe2O4 and NiFe2O4: a Density Functional Theory Study Appl. Phys. Lett. 2011, 99, 081916
17. Cheng, Y.; Zheng, Y.; Wang, Y.; Bao, F.; Qin, Y. Synthesis and Magnetic Properties of Nickel Ferrite Nano-Octahedra J. Solid State Chem. 2005, 178, 2394-2397
18. Son, S.; Taheri, M.; Carpenter, E.; Harris, V. G.; McHenry, M. E. Synthesis of Ferrite and Nickel Ferrite Nanoparticles Using Radio-Frequency Thermal Plasma Torch J. Appl. Phys. 2002, 91, 7589-7591
19. 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
20. 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
21. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
22. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, 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
23. 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 1998, 57, 1505-1509
24. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
25. Finnis, M. W.; Lozovoi, A. Y.; Alavi, A. The Oxidation of NiAl: What Can We Learn from Ab Initio Calculations? Annu. Rev. Mater. Sci. 2005, 35, 167-207
26. Zhang, J.; Shi, J.; Gong, M. Synthesis of Magnetic Nickel Spinel Ferrite Nanospheres by a Reverse Emulsion-assisted Hydrothermal Process J. Solid State Chem. 2009, 182, 2135-2140
27. Carrasco, J.; Michaelides, A.; Scheffler, M. Insight from First Principles into the Nature of the Bonding between Water Molecules and 4d Metal Surfaces J. Chem. Phys. 2009, 130, 184707