P. Euzen, P. Raybaud, X. Krokidis, H. Toulhoat, J. Loarer et al., Handbook of Porous Solids, vol.3, p.1591, 2002.

H. Topsøe, B. S. Clausen, and F. E. Massoth, Hydrotreating Catalysis-Science and Technology, vol.11, 1996.

R. Prins, Handbook of Heterogeneous Catalysis, vol.4, p.1908, 1997.

F. Delannay, High resolution electron microscopy of hydrodesulfurization catalysts: A review, Appl. Catal, vol.16, p.135, 1985.

E. Payen, S. Kasztelan, S. Houssenbay, R. Szymansky, and J. Grimblot, Genesis and characterization by laser Raman spectroscopy and high-resolution electron microscopy of supported molybdenum disulfide crystallites, J. Phys. Chem, vol.93, p.6501, 1989.

I. Alstrup, I. Chorkendorff, R. Candia, B. S. Clausen, and H. Topsoe, A combined X-Ray photoelectron and Mössbauer emission spectroscopy study of the state of cobalt in sulfided, supported, and unsupported Co-Mo catalysts, J. Catal, vol.77, p.397, 1982.

S. Kasztelan, J. Grimblot, J. P. Bonnelle, E. Payen, H. Toulhoat et al., Preparation of Co-Mo-?-Al 2 O 3 and Ni-Mo-?Al 2 O 3 catalysts by pH regulation of molybdenum solution. characterization of supported species and hydrogenation activities, Appl. Catal, vol.7, p.91, 1983.

F. B. Garreau, H. Toulhoat, S. Kasztelan, and R. Paulus, Lowtemperature synthesis of mixed NiMo sulfides: structural, textural and catalytic properties, Polyhedron, vol.5, p.211, 1986.

S. Houssenbay, S. Kasztelan, H. Toulhoat, J. P. Bonnelle, and J. Grimblot, Nature of the different nickel species in sulfided bulk and alumina-supported nickel-molybdenum hydrotreating catalysts, J. Phys. Chem, vol.93, p.7176, 1989.

C. Wivel, R. Candia, B. S. Clausen, S. Mørup, and H. Topsøe, On the catalytic significance of a Co-Mo-S phase in CoMo/Al 2 O 3 hydrodesulfurization catalysts: Combined in situ Mössbauer emission spectroscopy and activity studies, J. Catal, vol.68, p.453, 1981.

M. Breysse, R. Frety, B. Benaïchouba, and P. Bussière, Radiochem. Radioanal. Lett, vol.59, p.265, 1983.

M. Breysse, R. Frety, and M. Vrinat, Unsupported cobalt molybdenum sulfide catalysts Part II: Characterization and evolution of physicochemical properties during catalytic reaction, Appl. Catal, vol.12, p.165, 1984.

E. Payen, S. Kasztelan, and J. Grimblot, In situ Laser Raman Spectroscopy of the sulphiding of WO 3 (MoO 3 )/?-Al 2 O 3 catalysts, J. Mol. Struct, vol.174, p.71, 1988.

B. S. Clausen, H. Topsøe, R. Candia, J. Villadsen, B. Lengeler et al., Extended x-ray absorption fine structure study of the cobalt-molybdenum hydrodesulfurization catalysts, J. Phys. Chem, vol.85, p.3868, 1981.

B. S. Clausen and H. Topsøe, In-situ studies of catalysts by XAFS and Mössbauer spectroscopy, Hyperfine Interact, vol.47, p.203, 1989.

S. M. Bouwens, D. C. Koningsberger, V. H. De-beer, S. P. Louwers, and R. Prins, EXAFS study of the local structure of Ni in Ni-MoS 2 /C hydrodesulfurization catalysts, Catal. Lett, vol.5, p.273, 1990.

C. Calais, N. Matsubayashi, C. Geantet, Y. Yoshimura, H. Shimada et al., Crystallite Size Determination of Highly Dispersed Unsupported MoS 2, 1998.
URL : https://hal.archives-ouvertes.fr/hal-00006648

. Catalysts, J. Catal, vol.174, p.130

T. Shido and R. Prins, Why EXAFS Underestimated the Size of Small Supported MoS 2 Particles, J. Phys. Chem. B, vol.102, p.8426, 1998.

N. Topsøe and H. Topsøe, Characterization of the structures and active sites in sulfided Co-Mo/Al 2 O 3 and Ni-Mo/Al 2 O 3 catalysts by NO chemisorption, J. Catal, vol.84, p.386, 1983.

F. Maugé, J. C. Duchet, J. C. Lavalley, S. Houssenbay, E. Payen et al., The sulphided state of nickel molybdenum catalysts supported on zirconia and aluminates, Catal. Today, vol.10, p.561, 1991.

M. P. De-la-rosa, S. Texier, G. Berhault, A. Camacho, M. J. Yacaman et al., Structural studies of catalytically stabilized model and industrial-supported hydrodesulfurization catalysts, J. Catal, vol.225, p.288, 2004.

P. Raybaud, Understanding and predicting improved sulfide catalysts: Insights from first principles modeling, Appl. Catal. A: Gen, vol.322, p.76, 2007.

J. Paul, S. Cristol, and E. Payen, Computational studies of (mixed) sulfide hydrotreating catalysts, Catal. Today, vol.130, p.139, 2008.

P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat, Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS 2 Catalyst: An ab Initio Local Density Functional Study, J. Catal, vol.190, p.128, 2000.

H. Schweiger, P. Raybaud, and H. Toulhoat, Promoter Sensitive shapes of Co(Ni)MoS Nanocatalysts in Sulfo-reductive Conditions, J. Catal, vol.212, p.33, 2002.

L. S. Byskov, B. Hammer, J. K. Norskov, B. S. Clausen, and H. Topsoe, Sulfur bonding in MoS 2 and Co-Mo-S structures, Catal. Lett, vol.47, p.177, 1997.

J. V. Lauritsen, M. Nyberg, J. K. Nørskov, B. S. Clausen, H. Topsøe et al., Hydrodesulfurization reaction pathways on MoS 2 nanoclusters revealed by scanning tunneling microscopy, J. Catal, vol.224, p.94, 2004.

J. V. Lauritsen, J. Kibsgaard, G. H. Olesen, P. G. Moses, B. Hinnemann et al., Location and coordination of promoter atoms in Co-and Ni-promoted MoS 2-based hydrotreating catalysts, J. Catal, vol.249, p.220, 2007.

A. Daudin, S. Brunet, G. Perot, P. Raybaud, and C. Bouchy, Transformation of a model FCC gasoline olefin over transition monometallic sulfide catalysts, J. Catal, vol.248, p.111, 2007.
URL : https://hal.archives-ouvertes.fr/hal-00312850

A. Daudin, A. F. Lamic, G. Perot, S. Brunet, P. Raybaud et al., Microkinetic interpretation of HDS/HYDO selectivity of the transformation of a model FCC gasoline over transition metal sulfides, Catal. Today, vol.130, p.221, 2008.

S. Brunet, D. Mey, G. Perot, C. Bouchy, and F. Diehl, On the hydrodesulfurization of FCC gasoline: a review, Appl. Catal. A: Gen, vol.278, p.143, 2005.
URL : https://hal.archives-ouvertes.fr/hal-00288826

D. Mey, S. Brunet, C. Canaff, F. Maugé, C. Bouchy et al., HDS of a model FCC gasoline over a sulfided CoMo/Al 2 O 3 catalyst: Effect of the addition of potassium, J. Catal, vol.227, p.436, 2004.

A. F. Lamic, A. Daudin, S. Brunet, C. Legens, C. Bouchy et al., Effect of H 2 S partial pressure on the transformation of a model FCC gasoline olefin over unsupported molybdenum sulfide-based catalysts, Appl. Catal. A: Gen, vol.344, 0198.

J. Choi, F. Mauge, C. Pichon, J. Olivier-fourcade, J. C. Jumas et al., Alumina-supported cobalt-molybdenum sulfide modified by tin via surface organometallic chemistry: application to the simultaneous hydrodesulfurization of thiophenic compounds and the hydrogenation of olefins, Appl. Catal. A: Gen, vol.267, p.203, 2004.

S. Cristol, J. F. Paul, E. Payen, D. Bougeard, F. Hutschka et al., DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study, J. Catal, vol.224, p.138, 2004.

S. Cristol, J. F. Paul, C. Schovsbo, E. Veilly, and E. Payen, DFT study of thiophene adsorption on molybdenum sulfide, J. Catal, vol.239, p.145, 2006.
URL : https://hal.archives-ouvertes.fr/hal-00097680

P. Raybaud, J. Hafner, G. Kresse, and H. Toulhoat, Adsorption of thiophene on the catalytically active surface of MoS 2 : An ab initio local-density-functional study, Phys. Rev. Lett, vol.80, p.1481, 1998.

M. Sun, A. E. Nelson, and J. Adjaye, Adsorption Thermodynamics of Sulfur-and Nitrogen-containing Molecules on NiMoS: A DFT Study, Catal. Lett, vol.109, p.133, 2006.

H. Orita, K. Uchida, and N. Itoh, A volcano-type relationship between the adsorption energy of thiophene on promoted MoS 2 cluster-model catalysts and the experimental HDS activity: ab initio density functional study, Appl. Catal. A: Gen, vol.258, p.115, 2004.

T. Weber and J. A. Van-veen, A density functional theory study of the hydrodesulfurization reaction of dibenzothiophene to biphenyl on a single-layer NiMoS cluster, Catal. Today, vol.130, p.170, 2008.

M. Y. Sun, A. E. Nelson, and J. Adjaye, Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: an ab initio densityfunctional theory study, J. Catal, vol.231, p.223, 2005.

M. Y. Sun, A. E. Nelson, and J. Adjaye, First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts, Catal. Today, vol.109, p.49, 2005.

T. Todorova, R. Prins, and T. Weber, A density functional theory study of the hydrogenolysis reaction of CH 3 SH to CH 4 on the catalytically active (100) edge of 2H-MoS 2, J. Catal, vol.236, 0190.

P. G. Moses, B. Hinnemann, H. Topsoe, and J. Norskov, The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS 2 catalysts at realistic conditions: A density functional study, J. Catal, vol.248, pp.188-203, 2007.

E. Krebs, B. Silvi, A. Daudin, and P. Raybaud, A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases, J. Catal, vol.260, p.276, 2008.

M. Scheffler and J. Dabrowski, Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors, Philos. Mag. A, vol.58, p.107, 1988.

G. X. Quian, R. M. Martin, and D. J. Chadi, First-principles study of the atomic reconstructions and energies of Ga-and Asstabilized GaAs(100), Phys. Rev. B, vol.38, issue.11, p.7649, 1988.

K. Kadas, G. Kern, and J. Hafner, Ab initio studies of the (111) and (-1-1-1) surfaces of cubic BN: Structure and energetics, Phys. Rev. B, vol.58, p.1, 1998.

X. Wang, W. Weiss, . K. Shaikhutdinov-sh, M. Ritter, M. Petersen et al., The Hematite (?-Fe 2 O 3 ) (0001) Surface: Evidence for Domains of Distinct Chemistry, Phys. Rev. Lett, vol.81, p.1038, 1999.

E. Krebs, A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
URL : https://hal.archives-ouvertes.fr/hal-02001578

, Oil & Gas Science and Technology-Rev. IFP, vol.64, issue.6, 2009.

K. Reuter, C. Stampfl, and M. Scheffler, Handbook of Materials Modeling-Ab initio Thermodynamics and Statistical Mechanics of Surface Properties and Functions, vol.1, 2005.

P. Raybaud, D. Costa, C. Valero, M. Arrouvel, C. Digne et al., First principles surface thermodynamics of industrial supported catalysts in working conditions, J. Phys. Cond, vol.20, p.64235, 2008.

P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat, Ab Initio Study of the H 2-H 2 S/MoS 2 Gas-Solid Interface: The Nature of the Catalytically Active Sites, J. Catal, vol.189, p.129, 2000.

M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat, Hydroxyl groups on gamma Alumina Surfaces: a DFT Study, J. Catal, vol.211, p.1, 2002.

C. Arrouvel, M. Breysse, H. Toulhoat, and P. Raybaud, A density functional theory comparison of anatase (TiO 2 )-and ?Al 2 O 3-supported MoS 2 catalysts, J. Catal, vol.232, p.161, 2005.

D. Costa, C. Arrouvel, M. Breysse, H. Toulhoat, and P. Raybaud, Edge wetting effects of ?-Al 2 O 3 and anatase-TiO 2 supports by MoS 2 and CoMoS active phases: A DFT study, J. Catal, vol.246, p.325, 2007.

J. P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B, vol.45, p.13244, 1992.

P. Hohenberg and W. Kohn, Inhomogeneous Electron, Gas, Phys. Rev. B, vol.136, p.864, 1964.

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. A, vol.140, p.1133, 1965.
DOI : 10.1103/physrev.140.a1133
URL : http://link.aps.org/pdf/10.1103/PhysRev.140.A1133

G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a planewave basis set, Comput. Mater. Sci, vol.6, p.15, 1996.

G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, vol.59, p.1758, 1999.

L. S. Byskov, J. K. Nørskov, B. S. Clausen, and H. Topsøe, DFT Calculations of Unpromoted and Promoted MoS 2-Based Hydrodesulfurization Catalysts, J. Catal, vol.187, p.109, 1999.
DOI : 10.1006/jcat.1999.2598

M. Sun, A. E. Nelson, and J. Adjaye, On the incorporation of nickel and cobalt into MoS 2-edge structures, J. Catal, vol.226, p.32, 2004.

E. Krebs, B. Silvi, and P. Raybaud, Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions, Catal. Today, vol.130, p.160, 2008.

Y. Okamoto, M. Kawano, T. Kawabata, T. Kubota, and I. Hiromitsu, Hydrodesulfurization Catalysts as Studied by Magnetic Susceptibility Measurement and NO Adsorption, J. Phys. Chem. B, vol.0, issue.0, p.288
DOI : 10.1021/jp0462052

J. V. Lauritsen, M. V. Bollinger, E. Laegsgaard, K. W. Jacobsen, J. K. Nørskov et al., Atomic-scale insight into structure and morphology changes of MoS 2 nanoclusters in hydrotreating catalysts, J. Catal, vol.221, p.510, 2004.

H. Topsøe, B. S. Clausen, N. Topsøe, K. J. Pedersen, W. Niemann et al., Inorganic cluster compounds as models for the structure of active sites in promoted hydrodesulphurization catalysts, J. Chem. Soc. Farad. T, vol.1, p.2157, 1987.

S. M. Bouwens, J. A. Veen, . Van, D. C. Koningsberger, V. H. Beer et al., EXAFS determination of the structure of cobalt in carbon-supported cobalt and cobalt-molybdenum sulfide hydrodesulfurization catalysts, J. Phys. Chem, vol.95, p.123, 1991.

W. Niemann, B. S. Clausen, and H. Topsoe, X-Ray absorption studies of the Ni environment in Ni-Mo-S, Catal. Lett, vol.4, p.355, 1990.

S. P. Louwers and R. Prins, Ni EXAFS studies of the Ni-Mo-S structure in carbon-supported and alumina-supported Ni-Mo catalysts, J. Catal, vol.133, p.94, 1992.

M. P. Curie, Sur la formation des cristaux et sur les constantes capillaires de leurs différentes faces, vol.8, p.145, 1885.
DOI : 10.3406/bulmi.1885.1933

G. Wulff, Zur Frage der Geschwindigkeit des Wachstums und der Auflösung der Krystallflächen, Z. Kristallogr, vol.34, p.449, 1901.

A. Gandubert, E. Krebs, C. Legens, D. Costa, D. Guillaume et al., Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study, Catal. Today, vol.130, p.149, 2008.
DOI : 10.1016/j.cattod.2007.06.041

A. Gandubert, C. Legens, D. Guillaume, S. Rebours, and E. Payen, X-ray photoelectron spectroscopy surface quantification of sulfided CoMoP catalysts-Relation between activity and promoted sites-Part I: Influence of the Co/Mo ratio, Oil Gas Sci. Technol.-Rev. IFP, vol.62, p.79, 2007.

A. Travert, C. Dujardin, F. Maugé, E. Veilly, S. Cristol et al., Adsorption on CoMo and NiMo Sulfide Catalysts: A Combined IR and DFT Study, J. Phys. Chem. B, vol.110, pp.1261-1270, 2006.
DOI : 10.1021/jp0536549
URL : https://hal.archives-ouvertes.fr/hal-00097646

A. Logadottir, T. H. Rod, J. K. Nørskov, B. Hammer, S. Dahl et al., The Bronsted-Evans-Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts, J. Catal, vol.197, p.229, 2001.

P. Raybaud, J. Hafner, G. Kresse, and H. Toulhoat, Ab initio density functional studies of transition-metal sulphides: I. Crytal structure and cohesive properties, J. Phys. Cond, vol.9, p.11085, 1997.

H. Toulhoat, P. Raybaud, S. Kasztelan, G. Kresse, and J. Hafner, Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations, Catal. Today, vol.50, p.629, 1999.

H. Toulhoat and P. Raybaud, Kinetic interpretation of catalytic activity patterns based on theoretical descriptors, J. Catal, vol.216, p.63, 2003.

P. Sabatier, Hydrogénations et déshydrogénations par catalyse, Berichte der Deutschen Chem. Gesellschaft, vol.44, 1911.

E. Krebs, B. Silvi, and P. Raybaud, Topological analysis of the interactions between organic molecules and Co(Ni)MoS catalytic active phase, J. Comput. Theoretical Chem, 2009.

J. T. Miller, W. J. Reagan, J. A. Kaduk, C. L. Marshall, and A. J. Kropf, Selective Hydrodesulfurization of FCC Naphtha with Supported MoS 2 Catalysts: The Role of Cobalt, J. Catal, vol.193, pp.123-131, 2000.

K. Marchand, C. Legens, D. Guillaume, and P. Raybaud, A rational comparison of the optimal promoter edge decoration of HDT Ni MoS vs CoMoS catalysts, Oil Gas Sci. Technol, 2009.