Density functional theory study of sulfur adsorption at the (001) surface of metal-rich nickel phosphides: Effect of the Ni/P ratio

Journal of Physical Chemistry C

Volumn 114, Issue 31, 2010, Pages 13313-13321

  Fuks, David ^a   Vingurt, Dima ^a   Landau, Miron V ^a   Herskowitz, Moti ^a  

^a BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADSORPTION ENERGIES; ELECTRON CHARGE REDISTRIBUTION; ELECTRON DENSITY OF STATE; EXPERIMENTAL DATA; FERMI ENERGY; NICKEL PHOSPHIDE; STATISTICAL THERMODYNAMICS; SULFUR ADSORPTION; SULFUR UPTAKES; SURFACE COVERAGES;

ADSORPTION; DESULFURIZATION; DIESEL FUELS; PHOSPHORUS COMPOUNDS; QUANTUM THEORY; STATISTICAL MECHANICS; SULFUR; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 77955367926     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1031306     Document Type: Article

References (39)

1. Landau, M. V. Deep Hydrotreating of Middle Distillates from Crude and Shale Oils Catal. Today 1997, 36, 393-429
2. Prins, R. Hydrotreating. In Handbook of Heterogeneous Catalysis, 2 nd ed.; Ertl, G.; Knzinger, H.; Schth, F.; Weitkamp, J., Eds.; Wiley-VCH: Weinheim, 2008; Vol. 6, pp 2695 - 2718.
3. Hernandez-Maldonado, A. J.; Yang, R. T. Desulfurization of Transportation Fuels by Adsorption Catal. Rev. 2004, 46, 111-150
4. Song, C.; Strohm, J.; Zheng, J.; Hoehn, M.; Ma, X. Recent Advances in Reforming Catalysts and Adsorption Desulfurization of Liquid Hydrocarbon Fuels for Fuel Cell Applications. In Science and Technology in Catalysis: 5th Tokyo Conference on Advanced Catalytic Science and Technology, Studies in Surface Science and Catalysis Series; Eguchi, K.; Machida, M.; Yamanaka, I., Eds.; Elsevier: Amsterdam, the Netherlands, 2007; Vol. 172, pp 67 - 72.
5. Oyama, S. T. Novel Catalysts for Advanced Hydroprocessing: Transition Metal Phosphides J. Catal. 2003, 216, 343-352
6. Oyama, S. T.; Gott, T.; Zhao, H.; Lee, Y.-K. Transition Metal Phosphide Hydroprocessing Catalysts Catal. Today A 2009, 143, 94-107
7. Landau, M. V.; Herskowitz, M.; Reizner, I.; Konra, Y.; Gupta, H.; Agnihotri, R.; Berlowitz, P. J.; Kegerreis, J. E. Process for Adsorption of Sulfur Compounds from Hydrocarbon Stream. U.S. Patent Appl. US 20080099375 A1 977898, 2008.
8. Landau, M. V.; Herskowitz, M.; Hoffman, T.; Fuks, D.; Liverts, E.; Vingurt, D.; Froumin, N. Ultradeep Hydrodesulfurization and Adsorptive Desulfurization of Diesel Fuel on Metal-Rich Nickel Phosphides Ind. Eng. Chem. Res. 2009, 48, 5239-5249
9. Hinnemann, B.; Moses, P. G.; Nrskow, J. K. Recent Density Functional Studies of Hydrodesulfurization Catalysts: Insight Into Structure and Mechanism J. Phys.: Condens. Matter 2008, 20, 064236-064243
10. Tong, G. S. M.; Jeung, G. H.; Cheung, A. S.-C. Theoretical Studies of the First-Raw Transition Metal Phosphides J. Chem. Phys. 2003, 118, 9224-9232
11. 2P and MoNiP Hydrodesulfurization Catalysts: Time-Resolved X-ray Diffraction, Density Functional, and Hydrodesulfurization Activity studies J. Phys. Chem. B 2003, 107, 6276-6285
12. 2C(001) Surfaces: Complex Role of P and C sites J. Phys. Chem. B 2005, 109, 4575-4583
13. 2P (001): Density Functional Theory Studies J. Phys. Chem. B 2006, 110, 22563-22569
14. 2P at Hydrotreating Conditions J. Catal. 2006, 241, 180-188
15. Kohn, W.; Vashishta, P. In Theory of the Inhomogeneous Electron Gas; Lundqvist, B. I.; March, N. H., Eds.; Plenum: New York, 1983; Vol. 79.
16. Kohn, W.; Becke, A. D.; Parr, R. G. Density Functional Theory of Electronic Structure J. Phys. Chem. 1996, 100, 12974-12980
17. Argaman, N.; Makov, G. Density functional theory: An introduction Am. J. Phys. 2000, 68, 69-79
18. Schwarz, K.; Blaha, P.; Madsen, G. K. H. Electronic Structure Calculations of Solids Using the WIEN2k Package for Material Sciences Comput. Phys. Commun. 2002, 147, 71-76
19. Cottenier, S. Density Functional Theory and the Family of (L)APWMethods: A Step-by-Step Introduction; Leuven, K. U., Ed.; Instituut Voor Kern-en Stralingsfysica: Belgium, 2002.
20. Desclaux, J. P. Hartree Fock Slater Self Consistent Field Calculations Comput. Phys. Commun. 1970, 1, 216-222
21. Koelling, D. D.; Harmon, B. N. A technique for relativistic spin-polarised calculations J. Phys. C: Solid State Phys. 1977, 10, 3107-3114
22. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
23. 2 Surfaces Mater. Sci. Eng., A 2008, 495, 36-42
24. 2P Catalysts for the Hydrodesulfurization of 4,6- dimethyldibenzothiophene J. Catal. 2006, 241, 356-366
25. 2P, at Deep Earth Conditions and Implications for Natural Fe-Ni Phosphides in Planetary Cores J. Geophys. Res. 2009, 114, B03201.1-B03201.10
26. Fuks, D.; Dorfman, S.; Zhukovskii, Y. F.; Kotomin, E. A.; Stoneham, A. M. Theory of the Growth Mode for a Thin Metallic Film on an Insulating Substrate Surf. Sci. 2002, 499, 24-40
27. 2P(0001) Single Crystal Surface Chem. Lett. 2006, 35, 90-91
28. 2P Surfaces J. Nanosci. Nanotechnol. 2009, 9, 195-201
29. Siegel, D. J. First Principle Study of Metal Ceramic Interface; Ph.D. Thesis, University of Illinois at Urbana-Chmpaign, 2001; Supervised by J.B. Adams.
30. Dudiy, S. V.; Lundqvit, B. I. Wetting of TiC and TiN by Metals Phys. Rev. B 2004, 69, 125421-1-125421-16
31. Dudiy, S. V.; Lundqvit, B. I. First-principles Density-functional Study of Metal-carbonitride Interface Adhesion: Co/TiC (001) and Co/TiN (001) Phys. Rev. B 2001, 64, 045403-1-045403-14
32. Christensen, M.; Dudiy, S. V.; Wahnstrom, G. First-principles Simulations of Metal-ceramic Interface Adhesion: Co/WC Versus Co/TiC Phys. Rev. B 2002, 65, 045408-1-045408-9
33. 2 bulk and Surface Electronic Structure Phys. Status Solidi B 2005, 242, 2041-2050 (Pubitemid 41196178)
34. 2 Electronic Structure and F Centers Phys. Rev. B 2005, 72, 045109-1-045109-9
35. Causá, M.; Dovesi, R.; Pisani, C.; Roetti, C. Ab initio Hartree-Fock Study of the MgO (001) Surface Surf. Sci. 1986, 175, 551-560
36. 2: An Ab Initio Local-Density-Functional Study Phys. Rev. Lett. 1998, 80, 1481-1484
37. 2(111) Surf. Sci. 2008, 602, 1517-1524
38. Smith, J. R.; Hong, T.; Srolovitz, D. J. Metal-Ceramic Adhesion and the Harris Functional Phys. Rev. Lett. 1994, 72, 4021-4024
39. Weber, T.; Rob van Veen, J. A. A Density Functional Theory Study of the Hydrodesulfurization Reaction of Dibenzothiophene to Biphenyl on a Single-Layer NiMoS Cluster Catal. Today 2008, 130, 170-177