D. H. GALVAN ET AL.
Copyright © 2013 SciRes. MRC
171
2000, pp
3709813
[17] G. A. Landrum, “F Orbitals Are Included in the Calcula-
n-
. Galvan, “An Extended Hückel Calculation on
[7] L. S. Byskov, J. K. Norskov, B. S. Clausen and H. Top-
soe, “Edge Termination of MoS2 and CoMoS Catalyst
Particles,” Catalysis Letters, Vol. 64, No. 2-4,
95-99.
tions as Version 3.0x, Using W. V. Glassey’s Routine.”
http://overlap.chem.Cornell.edu:8080/yaehmop.html
[18] W. V. Glassey, G. A. Papoian, R. Hoffmann, “Total E
.
http://dx.doi.org/10.1023/A:101906
o. 1
[8] H. Schweiger, P. Raybaud, G. Kresse and H. Toulhoat,
“Shape and Edge State Modification of MoS2 Catalytic
Nanoparticles Induced by Working Copnditions: A The-
oretical Study,” Journal of. Cataysis, Vol.. 207, N
ergy Partitioning within a One-electron Formalism: A
Hamiltonean Population Study of Surface-CO Interaction
in the C(2x2)-CO/Ni(100) Chemisorption System,” Jour-
nal of Chemical Physics, Vol. 111, No. 3, 1999, pp. 893-
910.
[19] D. H
,
2002, pp. 76-87. http://dx.doi.org/10.1006/jcat.2002.3508
[9] A. Carlsson, M. Brorson and H. Topse, “Morphology of
WS2 Nanoclusters in WS2/C Hydrodesulfurization Cata-
lysts Revealed by High-Angle Annular Dark-Field Trans-
mission Electron Microscopy (HAADF-STEM) Imag-
Cubic Boron Nitride and Diamond,” Journal of Materials
Science Letters, Vol. 17, No. 10, 1998, pp. 805-810.
http://dx.doi.org/10.1023/A:1006630320896
[20] P. D. Fleischauer, J. R. Lince, P. A. Bertrand,
ing,” Journal of Catalysis, Vol. 227, No. 2, 2004, pp.
530-536. http://dx.doi.org/10.1016/j.jcat.2004.08.031
[10] M. Egorova and R. Prins, “Hydrodesulfurization of Di-
benzothiophene and 4,6-Dymethyldibenzothiophene over
Sulfided NiMo/γ-Al2O3, CoMo/γ-Al2O3 and Mo/γ-Al2O3
Catalysts,” Journal of Catalysis, Vol. 225, No. 2, 20
R. Baner,
“Electronic Structure and Lubrication Properties of MoS2:
A Qualitative Molecular Orbital Approach,” Langmuir,
Vol. 5, No. 4, 1989, pp. 1009-1015.
http://dx.doi.org/10.1021/la00088a022
[21] S. Alvarez, “Tables of Parameters for
04, Extended Huckel
. Witehurst, T. Isoda and I. Mochida, “Present State
pp. 417-427. http://dx.doi.org/10.1016/j.jcat.2004.05.002
[11] M. Egorova and R. Prins. “Competitive Hydrodesulfuri-
zation of 4, 6 Dimethyldibenzothiophene, Hydrodinitro-
genation of 2-Methylpyridine, and Hydrogenation of
Naphtalene over Sulfided NiMo/γ-Al2O3,” Journal of Ca-
Calculations,” Universitat de Barcelona, Barcelon, 1993.
[22] E. Lifshin, “X-Ray Charactrization of Materials,” Wiley-
VCH, Weinheim, Federal Republic of Germany, 1999, p.
74.
[23] D. D
talysis, Vol. 224, No. 2, 2004, pp. 278-287.
http://dx.doi.org/10.1016/j.jcat.2004.03.005
[12] F. Dumeignil, K. Sato, M. Imamura, N. Matsubayashi, E.
Payen and H. Shimada, “Characterization and Hydrode-
sulfurization Activity of CoMo Catalyst S
Sol-gel Preparated Al2O3,” Applied Catalysis
of the Art and Future Challenges in the Hydrodesulfuri-
zation of Polyaromatic Sulfur Compounds,” Advanced
Catalysis, Vol. 42, No. 4, 1998, pp. 345-471.
http://dx.doi.org/10.1016/S0360-0564(08)60631-8
[24] L. F. Mattheiss, “Band Structure of Transition-
upported on
A: General
2005, pp. 182-190.
, Metal-
itts and A. D. Yoffe,
DFT Study of
Cichalcogenides Layer Compounds,” Physical Review,
Vol. 8, No. 8, 1973, pp. 3719-3740.
[25] A. J. Grand, T. M. Griffiths, G. D. P
Vo. 287, No. 1, 2005, pp. 135-145.
[13] G. A. Camacho-Bragado, A. Olivas, S. Fuentes, D. H.
Galvan and M. José-Yacamán, “Structure and Catalytic
Properties of Nanostructured Molybdenum Sulfides,”
Journal of Catalysis, Vol. 234, No. 1,
“The Electrical Properties and the Magnitude of the Indi-
rect Gap in the Semiconducting Transition Metal Dichal-
cogenide Layer Crystals,” Journal of Physics C: Solid
State Physics, Vol. 8, No. 1, 1975, p. L17.
[26] M. Sun, A. E. Nelson and J. Adjaye, “A
http://dx.doi.org/10.1016/j.jcat.2005.06.009
[14] T. P. Prasad, E. Diemann and A. Muller, “Thermal De-
composition of (NH4)2MoO2S2, (NH4)2WO2S2 and
(NH4)2WS4,” Journal of Inorganic and Nuclear Chemis-
try, Vol. 35, No. 6, 1973, pp. 1895-1904.
WS2, NiWS and CoWS Hydrotreating Catalysts,” Journal
of Catalysis, Vol. 226, No. 1, 2004, pp. 41-53.
http://dx.doi.org/10.1016/j.jcat.2004.04.023
[27] A. H. Reshak and S. Auluck, “Calculated Op
http://dx.doi.org/10.1016/0022-1902(73)80124-1
[15] M.-H. Whangbo and R. Hoffmann, “The Band Structure
of the Tetracyanoxilatinate Chain,” Journal of the Ameri-
can Chemical Society, Vol. 100, No. 19,
6098.
tical Proper-
ctra and
ties of 2H-MoS2 Intercalated with Lithium,” Physical Re-
view, Vol. 68, No. 12, 2003, Article ID: 125101.
[28] M. W. Wolfsberg and L. Helmholtz, “The Spe
1978, pp. 6093-
http://dx.doi.org/10.1021/ja00487a020
Electronic Structure of the Tetrahedral Ions 4
MnO
,
4
CrO
and 4
ClO
,” Journal of chemical Physics, Vol,
No. 5, 1952, pp. 837-843.
. 20
[16] R. Hoffmann, “An Extended Hückel Theory of Hydro-
carbons,” Journal of Chemical Physics, Vol. 39, No. 6,
1963, pp. 1397-1412.
http://dx.doi.org/10.1063/1.1734456