H. Raybaud and . Toulhoat, Catalysis by Transition Metal Sulphides, From Molecular Theory to Industrial Application, 2013.

L. Casci, C. M. Lok, and M. D. Shannon, Fischer???Tropsch catalysis: The basis for an emerging industry with origins in the early 20th Century, Catalysis Today, vol.145, issue.1-2, pp.38-44, 2009.
DOI : 10.1016/j.cattod.2008.08.032

P. Van-der-laan and A. A. Beenackers, Kinetics and Selectivity of the Fischer???Tropsch Synthesis: A Literature Review, Catalysis Reviews, vol.65, issue.3-4, pp.255-318, 1999.
DOI : 10.1081/CR-100101170

. Schulz, Short history and present trends of Fischer???Tropsch synthesis, Applied Catalysis A: General, vol.186, issue.1-2, pp.3-12, 1999.
DOI : 10.1016/S0926-860X(99)00160-X

. Marcilly, Acido-basic Catalysis, 2005.

J. Farrauto and R. M. Heck, Catalytic converters: state of the art and perspectives, Catalysis Today, vol.51, issue.3-4, pp.351-360, 1999.
DOI : 10.1016/S0920-5861(99)00024-3

P. Ka?par, N. Fornasiero, and . Hickey, Automotive catalytic converters: current status and some perspectives, Catalysis Today, vol.77, issue.4, pp.419-449, 2003.
DOI : 10.1016/S0920-5861(02)00384-X

A. Roy and . Baiker, Storage???Reduction Catalysis: From Mechanism and Materials Properties to Storage???Reduction Performance, Chemical Reviews, vol.109, issue.9, pp.4054-4091, 2009.
DOI : 10.1021/cr800496f

V. I. Granger and . Parvulescu, Abatement Systems for Mobile Sources: From Three-Way to Lean Burn after-Treatment Technologies, Chemical Reviews, vol.111, issue.5, pp.3155-3207, 2011.
DOI : 10.1021/cr100168g

. Ertl, Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture), Angewandte Chemie International Edition, vol.292, issue.19, pp.3524-3535, 2008.
DOI : 10.1002/anie.200800480

C. Byrns, W. E. Bradley, and M. W. Lee, Catalytic Desulfurization of Gasolines by Cobalt Molybdate Process, Industrial & Engineering Chemistry, vol.35, issue.11, pp.1160-1167, 1943.
DOI : 10.1021/ie50407a007

S. Weisser and . Landa, Sulphide catalysts: their properties and applications, 1973.

C. Raybaud, C. Chizallet, M. Mager-maury, H. Digne, P. Toulhoat et al., From ??-alumina to supported platinum nanoclusters in reforming conditions: 10years of DFT modeling and beyond, Journal of Catalysis, vol.308, pp.328-340, 2013.
DOI : 10.1016/j.jcat.2013.08.015

V. Jähnisch, H. Hessel, M. Löwe, and . Baerns, Chemistry in Microstructured Reactors, Angewandte Chemie International Edition, vol.43, issue.4, pp.406-446, 2004.
DOI : 10.1002/anie.200300577

. Mirodatos, ??ditorial, Oil & Gas Science and Technology ??? Revue d???IFP Energies nouvelles, vol.68, issue.3, pp.403-413, 2013.
DOI : 10.2516/ogst/2013152

H. Ertl and . Freund, Catalysis and Surface Science, Physics Today, vol.52, issue.1, pp.32-38, 1999.
DOI : 10.1063/1.882569

J. Freund, Model Studies in Heterogeneous Catalysis, Chemistry - A European Journal, vol.43, issue.503, pp.9384-9397, 2010.
DOI : 10.1002/chem.201001724

A. Somorjai, H. Frei, and J. Y. Park, Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques, Journal of the American Chemical Society, vol.131, issue.46, pp.16589-16605, 2009.
DOI : 10.1021/ja9061954

F. Meunier, Bridging the Gap between Surface Science and Industrial Catalysis, ACS Nano, vol.2, issue.12, pp.2441-2444, 2008.
DOI : 10.1021/nn800787e

P. E. Friedrich, A. J. De-jongh, K. P. Verkleij, and J. De, Electron Tomography for Heterogeneous Catalysts and Related Nanostructured Materials, Chemical Reviews, vol.109, issue.5, pp.1613-1629, 2009.
DOI : 10.1021/cr800434t

M. Weckhuysen, Chemical Imaging of Spatial Heterogeneities in Catalytic Solids at Different Length and Time Scales, Angewandte Chemie International Edition, vol.458, issue.555, pp.4910-4943, 2009.
DOI : 10.1002/anie.200900339

S. Bordiga, E. Groppo, G. Agostini, J. A. Van-bokhoven, and C. Lamberti, Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques, Chemical Reviews, vol.113, issue.3, pp.1736-1850, 2013.
DOI : 10.1021/cr2000898

L. Buurmans and B. M. Weckhuysen, Heterogeneities of individual catalyst particles in space and time as monitored by spectroscopy, Nature Chemistry, vol.4, issue.11, pp.873-886, 2012.
DOI : 10.1039/c1sc00637a

A. Bañares, Operando methodology: combination of in situ spectroscopy and simultaneous activity measurements under catalytic reaction conditions, Catalysis Today, vol.100, issue.1-2, pp.71-77, 2005.
DOI : 10.1016/j.cattod.2004.12.017

T. Gleaves, G. S. Yablonskii, P. Phanawadee, and Y. Schuurman, TAP-2: An interrogative kinetics approach, Applied Catalysis A: General, vol.160, issue.1, pp.55-88, 1997.
DOI : 10.1016/S0926-860X(97)00124-5

A. Schweicher, A. Bundhoo, N. Frennet, H. Kruse, F. C. Daly et al., Reaction over Co-MgO Catalysts, The Journal of Physical Chemistry C, vol.114, issue.5, pp.2248-2255, 2010.
DOI : 10.1021/jp909754w

W. Hohenberg and . Kohn, Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, pp.864-871, 1964.
DOI : 10.1103/PhysRev.136.B864

M. Warshel and . Levitt, Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, Journal of Molecular Biology, vol.103, issue.2, pp.227-249, 1976.
DOI : 10.1016/0022-2836(76)90311-9

M. Sauer and . Sierka, Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems, Journal of Computational Chemistry, vol.56, issue.462, pp.1470-1493, 2000.
DOI : 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L

V. Sushko, J. L. Gavartin, and A. L. Shluger, Electronic Properties of Structural Defects at the MgO (001) Surface, The Journal of Physical Chemistry B, vol.106, issue.9, pp.2269-2276, 2002.
DOI : 10.1021/jp0129481

L. Hafner, T. Benco, and . Bucko, Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods, Topics in Catalysis, vol.226, issue.1, pp.41-54, 2006.
DOI : 10.1007/s11244-006-0003-z

. Van-santen, Complementary Structure Sensitive and Insensitive Catalytic Relationships, Accounts of Chemical Research, vol.42, issue.1, pp.57-66, 2009.
DOI : 10.1021/ar800022m

L. Bailly, C. Chizallet, G. Costentin, J. M. Krafft, H. Lauron-pernot et al., A spectroscopy and catalysis study of the nature of active sites of MgO catalysts: Thermodynamic Br??nsted basicity versus reactivity of basic sites, Journal of Catalysis, vol.235, issue.2, pp.413-422, 2005.
DOI : 10.1016/j.jcat.2005.09.004

S. Chizallet, D. Lazare, F. Bazer-bachi, V. Bonnier, E. Lecocq et al., Calculations, Journal of the American Chemical Society, vol.132, issue.35, pp.12365-12377, 2010.
DOI : 10.1021/ja103365s
URL : https://hal.archives-ouvertes.fr/hal-00334984

T. Cairon, J. C. Chevreau, and . Lavalley, Brnsted acidity of extraframework debris in steamed Y zeolites from the FTIR study of CO adsorption, Journal of the Chemical Society, Faraday Transactions, vol.94, issue.19, pp.3039-3047, 1998.
DOI : 10.1039/a803886d

F. Esch, S. Fabris, L. Zhou, T. Montini, C. Africh et al., Electron Localization Determines Defect Formation on Ceria Substrates, Science, vol.309, issue.5735, pp.752-755, 2005.
DOI : 10.1126/science.1111568

J. M. Drouilly, F. Krafft, H. Averseng, D. Lauron-pernot, C. Bazer-bachi et al., Role of oxygen vacancies in the basicity of ZnO: From the model methylbutynol conversion to the ethanol transformation application, Applied Catalysis A: General, vol.453, pp.121-129, 2013.
DOI : 10.1016/j.apcata.2012.11.045
URL : https://hal.archives-ouvertes.fr/hal-00811509

P. Breysse, C. Afanasiev, M. Geantet, and . Vrinat, Overview of support effects in hydrotreating catalysts, Catalysis Today, vol.86, issue.1-4, pp.5-16, 2003.
DOI : 10.1016/S0920-5861(03)00400-0
URL : https://hal.archives-ouvertes.fr/hal-00007324

M. Weckhuysen and D. E. Keller, Chemistry, spectroscopy and the role of supported vanadium oxides in heterogeneous catalysis, Catalysis Today, vol.78, issue.1-4, pp.25-46, 2003.
DOI : 10.1016/S0920-5861(02)00323-1

W. Comotti, B. Li, F. Spliethoff, and . Schüth, Support Effect in High Activity Gold Catalysts for CO Oxidation, Journal of the American Chemical Society, vol.128, issue.3, pp.917-924, 2006.
DOI : 10.1021/ja0561441

G. Bouchy, E. Hastoy, J. A. Guillon, and . Martens, Hydrocracking and Selective Hydroisomerization, Oil & Gas Science and Technology - Revue de l'IFP, vol.64, issue.1, pp.91-112, 2009.
DOI : 10.2516/ogst/2008047

J. Teschner, A. Borsodi, Z. Wootsch, M. Révay, A. Hävecker et al., The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation, Science, vol.320, issue.5872, pp.86-89, 2008.
DOI : 10.1126/science.1155200

M. Ciobîc?, R. A. Van-santen, P. J. Van-berge, and J. Van-de-loosdrecht, Adsorbate induced reconstruction of cobalt surfaces, Surface Science, vol.602, issue.1, pp.17-27, 2008.
DOI : 10.1016/j.susc.2007.09.060

P. Digne, P. Sautet, P. Raybaud, H. Euzen, and . Toulhoat, Hydroxyl Groups on ??-Alumina Surfaces: A DFT Study, Journal of Catalysis, vol.211, issue.1, pp.1-5, 2002.
DOI : 10.1016/S0021-9517(02)93741-3

P. Digne, P. Sautet, P. Raybaud, H. Euzen, and . Toulhoat, Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces, Journal of Catalysis, vol.226, issue.1, pp.54-68, 2004.
DOI : 10.1016/j.jcat.2004.04.020

C. Chizallet, G. Costentin, M. Che, F. Delbecq, and P. Sautet, Revisiting Acido-basicity of the MgO Surface by Periodic Density Functional Theory Calculations:?? Role of Surface Topology and Ion Coordination on Water Dissociation, The Journal of Physical Chemistry B, vol.110, issue.32, pp.15878-15886, 2006.
DOI : 10.1021/jp060840l
URL : https://hal.archives-ouvertes.fr/hal-00112168

T. Korhonen, M. Calatayud, and A. O. Krause, Stability of Hydroxylated (1??11) and (1??01) Surfaces of Monoclinic Zirconia:??? A Combined Study by DFT and Infrared Spectroscopy, The Journal of Physical Chemistry C, vol.112, issue.16, pp.6469-6476, 2008.
DOI : 10.1021/jp8008546

M. Arrouvel, M. Digne, H. Breysse, P. Toulhoat, and . Raybaud, Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase???TiO2 and ??-alumina catalytic supports, Journal of Catalysis, vol.222, issue.1, pp.152-166, 2004.
DOI : 10.1016/j.jcat.2003.10.016

M. Chizallet, C. Digne, P. Arrouvel, F. Raybaud, G. Delbecq et al., Insights into the Geometry, Stability and Vibrational Properties of OH Groups on ??-Al2O3, TiO2-Anatase and MgO from DFT Calculations, Topics in Catalysis, vol.32, issue.8, pp.1005-1016, 2009.
DOI : 10.1007/s11244-009-9262-9

J. Weitkamp, Catalytic Hydrocracking-Mechanisms and Versatility of the Process, ChemCatChem, vol.146, issue.195, pp.292-306, 2012.
DOI : 10.1002/cctc.201100315

W. Huber, R. D. Cortright, and J. A. Dumesic, Renewable Alkanes by Aqueous-Phase Reforming of Biomass-Derived Oxygenates, Angewandte Chemie International Edition, vol.43, issue.12, pp.1549-1551, 2004.
DOI : 10.1002/anie.200353050

Q. Bond, D. M. Alonso, D. Wang, R. W. West, and J. A. Dumesic, Integrated Catalytic Conversion of ??-Valerolactone to Liquid Alkenes for Transportation Fuels, Science, vol.327, issue.5969, pp.1110-1114, 2010.
DOI : 10.1126/science.1184362

J. Kresse and . Hafner, molecular-dynamics simulation of the liquid-metal???amorphous-semiconductor transition in germanium, Physical Review B, vol.49, issue.20, pp.14251-14269, 1994.
DOI : 10.1103/PhysRevB.49.14251

Y. Perdew and . Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, pp.13244-13249, 1992.
DOI : 10.1103/PhysRevB.45.13244

D. Kresse and . Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.59, issue.3, pp.1758-1775, 1999.
DOI : 10.1103/PhysRevB.59.1758

P. Chizallet and . Raybaud, Pseudo-Bridging Silanols as Versatile Br??nsted Acid Sites of Amorphous Aluminosilicate Surfaces, Angewandte Chemie International Edition, vol.90, issue.16, pp.2891-2893, 2009.
DOI : 10.1002/anie.200804580

G. Mager-maury, C. Bonnard, P. Chizallet, P. Sautet, and . Raybaud, H2-Induced Reconstruction of Supported Pt Clusters: Metal-Support Interaction versus Surface Hydride, ChemCatChem, vol.28, issue.1, pp.200-207, 2011.
DOI : 10.1002/cctc.201000324

P. Krokidis, A. E. Raybaud, B. Gobichon, P. Rebours, H. Euzen et al., Theoretical Study of the Dehydration Process of Boehmite to ??-Alumina, The Journal of Physical Chemistry B, vol.105, issue.22, pp.5121-5130, 2001.
DOI : 10.1021/jp0038310

P. Digne, P. Raybaud, D. Sautet, H. Guillaume, and . Toulhoat, Atomic Scale Insights on Chlorinated ??-Alumina Surfaces, Journal of the American Chemical Society, vol.130, issue.33, pp.11030-11039, 2008.
DOI : 10.1021/ja8019593

J. Sauer, R. Van-santen, and G. J. Kramer, Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts, Chemical Reviews, vol.89, issue.1, pp.199-255, 1989.
DOI : 10.1021/cr00091a006

E. Farneth and R. J. Gorte, Methods for Characterizing Zeolite Acidity, Chemical Reviews, vol.95, issue.3, pp.615-635, 1995.
DOI : 10.1021/cr00035a007

A. Bertoncini, J. Bonduelle-skrzypcak, E. Francis, and . Guillon, Catalysis by transition metal sulphides: from molecular theory to industrial applications, pp.609-677, 2013.

G. Trombetta, S. Busca, V. Rossini, U. Piccoli, A. Cornaro et al., FT-IR Studies on Light Olefin Skeletal Isomerization Catalysis, Journal of Catalysis, vol.179, issue.2, pp.581-596, 1998.
DOI : 10.1006/jcat.1998.2251

U. Daniell, R. Schubert, A. Glöckler, K. Meyer, H. Noweck et al., Enhanced surface acidity in mixed alumina???silicas: a low-temperature FTIR study, Applied Catalysis A: General, vol.196, issue.2, pp.247-260, 2000.
DOI : 10.1016/S0926-860X(99)00474-3

V. Crépeau, A. Montouillout, L. Vimont, T. Mariey, F. Cseri et al., Nature, Structure and Strength of the Acidic Sites of Amorphous Silica Alumina:?? An IR and NMR Study, The Journal of Physical Chemistry B, vol.110, issue.31, pp.15172-15185, 2006.
DOI : 10.1021/jp062252d

G. Poduval, J. A. Van-veen, M. S. Rigutto, and E. J. Hensen, Br??nsted acid sites of zeolitic strength in amorphous silica-alumina, Chemical Communications, vol.316, issue.20, pp.3466-3468, 2010.
DOI : 10.1039/c000019a

B. F. Williams, C. Fonfé, A. Sievers, J. A. Abraham, A. Van-bokhoven et al., Hydrogenation of tetralin on silica???alumina-supported Pt catalysts I. Physicochemical characterization of the catalytic materials, Journal of Catalysis, vol.251, issue.2, pp.485-496, 2007.
DOI : 10.1016/j.jcat.2007.06.009

M. Gora-marek, P. Derewinski, J. Sarv, and . Datka, IR and NMR studies of mesoporous alumina and related aluminosilicates, Catalysis Today, vol.101, issue.2, pp.131-138, 2005.
DOI : 10.1016/j.cattod.2005.01.010

P. Chizallet and . Raybaud, Acidity of Amorphous Silica??????Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer, ChemPhysChem, vol.63, issue.1, pp.105-108, 2010.
DOI : 10.1002/cphc.200900797

C. Leydier, A. Chizallet, M. Chaumonnot, E. Digne, A. A. Soyer et al., Br??nsted acidity of amorphous silica???alumina: The molecular rules of proton transfer, Journal of Catalysis, vol.284, issue.2, pp.215-229, 2011.
DOI : 10.1016/j.jcat.2011.08.015

C. Leydier, D. Chizallet, P. Costa, and . Raybaud, CO adsorption on amorphous silica???alumina: electrostatic or Br??nsted acidity probe?, Chemical Communications, vol.114, issue.34, pp.4076-4078, 2012.
DOI : 10.1039/c2cc30655g

A. Winkler, J. Horbach, W. Kob, and K. Binder, Structure and diffusion in amorphous aluminum silicate: A molecular dynamics computer simulation, The Journal of Chemical Physics, vol.120, issue.1, pp.384-393, 2004.
DOI : 10.1063/1.1630562

N. W. Moses, C. Ramsahye, H. D. Raab, S. Leifeste, B. F. Chattopadhyay et al., Methyltrioxorhenium Interactions with Lewis Acid Sites of an Amorphous Silica???Alumina, Organometallics, vol.25, issue.9, pp.2157-2165, 2006.
DOI : 10.1021/om050962k
URL : https://hal.archives-ouvertes.fr/hal-00360921

. Chaumonnot, Catalysis by transition metal sulphides: from molecular theory to industrial applications, pp.225-243, 2013.

D. Alexander, A. N. Gent, and P. N. Henriksen, Inelastic electron tunneling spectroscopy of silane coupling agents adsorbed on alumina, The Journal of Chemical Physics, vol.83, issue.11, pp.5981-5987, 1985.
DOI : 10.1063/1.449631

A. Lindblad, . Root, and . Stud, Atomically controlled preparation of silica on alumina, Surf. Sci. Catal, vol.118, pp.817-826, 1998.
DOI : 10.1016/S0167-2991(98)80249-8

P. Sarrazin, S. Kasztelan, N. Zanier-szydlowski, J. P. Bonnelle, and J. Grimblot, Interaction of oxomolybdenum species with .gamma.c-alumina and .gamma.c-alumina modified by silicon. 1. The silica/.gamma.c-alumina system, The Journal of Physical Chemistry, vol.97, issue.22, pp.5947-5953, 1993.
DOI : 10.1021/j100124a028

M. De-witte, P. J. Grobet, and J. B. Uytterhoeven, Pentacoordinated Aluminum in Noncalcined Amorphous Aluminosilicates, Prepared in Alkaline and Acid Mediums, The Journal of Physical Chemistry, vol.99, issue.18, pp.6961-6965, 1995.
DOI : 10.1021/j100018a031

A. Caillot, M. Chaumonnot, J. A. Digne, and . Bokhoven, -Xylene Isomerization, ChemCatChem, vol.132, issue.12, pp.3644-3656, 2013.
DOI : 10.1002/cctc.201300560
URL : https://hal.archives-ouvertes.fr/tel-00709805

F. Tielens, C. Gervais, J. F. Lambert, F. Mauri, and D. Costa, Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model, Chemistry of Materials, vol.20, issue.10, pp.3336-3344, 2008.
DOI : 10.1021/cm8001173
URL : https://hal.archives-ouvertes.fr/hal-01361369

J. Gora-marek and . Datka, IR studies of OH groups in mesoporous aluminosilicates, Applied Catalysis A: General, vol.302, issue.1, pp.104-109, 2006.
DOI : 10.1016/j.apcata.2005.12.027

C. Xu, J. A. Sievers, J. A. Lercher, P. Van-veen, R. Giltay et al., Strong Br??nsted Acidity in Amorphous Silica???Aluminas, The Journal of Physical Chemistry C, vol.111, issue.32, pp.12075-12079, 2007.
DOI : 10.1021/jp073677i

D. J. Hensen, V. Poduval, D. A. Degirmenci, W. Ligthart, F. Chen et al., Acidity Characterization of Amorphous Silica???Alumina, The Journal of Physical Chemistry C, vol.116, issue.40, pp.21416-21429, 2012.
DOI : 10.1021/jp309182f

B. Garrone, B. Onida, C. Bonelli, P. Busco, and . Ugliengo, Cations Is a Source of Acidity in Silicoaluminas, The Journal of Physical Chemistry B, vol.110, issue.39, pp.19087-19092, 2006.
DOI : 10.1021/jp0624552

A. Lercher, C. Gründling, and G. Eder-mirth, Infrared studies of the surface acidity of oxides and zeolites using adsorbed probe molecules, Catalysis Today, vol.27, issue.3-4, pp.353-376, 1996.
DOI : 10.1016/0920-5861(95)00248-0

C. Zecchina, S. Lamberti, and . Bordiga, Surface acidity and basicity: General concepts, Catalysis Today, vol.41, issue.1-3, pp.169-177, 1998.
DOI : 10.1016/S0920-5861(98)00047-9

P. S. Cairon, M. J. Vajda, J. P. Pellin, C. L. Greeley, L. A. Marshall et al., Large heterogeneity of Br??nsted acid sites in ASA and USY zeolites: evidencing a third acidic component, Physical Chemistry Chemical Physics, vol.269, issue.1, pp.6333-6336, 2009.
DOI : 10.1039/c000991a

A. M. Ji, V. Van-der-eerden, P. J. Koot, J. D. Kooyman, B. M. Meeldijk et al., Influence of support ionicity on the hydrogen chemisorption of Pt particles dispersed in Y zeolite: consequences for Pt particle size determination using the H/M method, Journal of Catalysis, vol.234, issue.2, pp.376-384, 2005.
DOI : 10.1016/j.jcat.2005.06.030

J. H. Kwak, J. Hu, D. Mei, C. W. Yi, D. H. Kim et al., Coordinatively Unsaturated Al3+ Centers as Binding Sites for Active Catalyst Phases of Platinum on ??-Al2O3, Science, vol.325, issue.5948, pp.1670-1673, 2009.
DOI : 10.1126/science.1176745

W. Bradley, D. Sinkler, W. Blom, P. Bigelow, L. Voyles et al., Behavior of Pt Atoms on Oxide Supports During Reduction Treatments at Elevated Temperatures, Characterized by Aberration Corrected Stem Imaging, Catalysis Letters, vol.116, issue.31, pp.176-182, 2012.
DOI : 10.1007/s10562-011-0756-2

W. Small, S. I. Sanchez, N. S. Marinkovic, A. I. Frenkel, and R. G. Nuzzo, Influence of Adsorbates on the Electronic Structure, Bond Strain, and Thermal Properties of an Alumina-Supported Pt Catalyst, ACS Nano, vol.6, issue.6, pp.5583-5595, 2012.
DOI : 10.1021/nn3015322

T. Sterrer, L. Risse, M. Giordano, N. Heyde, H. P. Nuilius et al., Palladium Monomers, Dimers, and Trimers on the MgO(001) Surface Viewed Individually, Angewandte Chemie International Edition, vol.96, issue.45, pp.8703-8706, 2007.
DOI : 10.1002/anie.200702444

J. Lynch, Development of Structural Characterisation Tools for Catalysts, Oil & Gas Science and Technology, vol.57, issue.3, pp.281-305, 2002.
DOI : 10.2516/ogst:2002020

J. K. Oudenhuijzen, J. T. Van-bokhoven, D. E. Miller, D. C. Ramaker, and . Koningsberger, Three-Site Model for Hydrogen Adsorption on Supported Platinum Particles:?? Influence of Support Ionicity and Particle Size on the Hydrogen Coverage, Journal of the American Chemical Society, vol.127, issue.5, pp.1530-1540, 2005.
DOI : 10.1021/ja045286c

F. Behafarid, L. K. Ono, S. Mostafa, J. R. Croy, G. Shafai et al., Electronic properties and charge transfer phenomena in Pt nanoparticles on ??-Al2O3: size, shape, support, and adsorbate effects, Physical Chemistry Chemical Physics, vol.325, issue.Suppl. 32???2, pp.11766-11779, 2012.
DOI : 10.1039/c2cp41928a

F. Mistry, S. R. Behafarid, B. Bare, and . Cuenya, Nanoparticles, ChemCatChem, vol.12, issue.1, pp.348-352, 2014.
DOI : 10.1002/cctc.201300783

D. R. Verdozzi, P. A. Jennison, M. P. Schultz, and . Sears, -Metal Overlayers, Physical Review Letters, vol.82, issue.4, pp.799-802, 1999.
DOI : 10.1103/PhysRevLett.82.799

A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, and N. Rösch, Pd3 and Pt3 species on the ??-Al2O3(0001) surface: cluster models embedded in an elastic polarizable environment, Chemical Physics Letters, vol.374, issue.5-6, pp.487-495, 2003.
DOI : 10.1016/S0009-2614(03)00734-6

E. A. Hinnemann and . Carter, (0001), The Journal of Physical Chemistry C, vol.111, issue.19, pp.7105-7126, 2007.
DOI : 10.1021/jp068869c

C. Zhou, J. Wu, T. J. Kumar, N. Balakrishnan, R. C. Forrey et al., (0001) Surface, The Journal of Physical Chemistry C, vol.111, issue.37, pp.13786-13793, 2007.
DOI : 10.1021/jp073131w

G. V. Briquet, C. R. Catlow, and S. A. French, Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of ??-Alumina, The Journal of Physical Chemistry C, vol.112, issue.48, pp.18948-18954, 2008.
DOI : 10.1021/jp803540r

G. V. Briquet, C. R. Catlow, and S. A. French, Platinum Group Metal Adsorption on Clean and Hydroxylated Corundum Surfaces, The Journal of Physical Chemistry C, vol.113, issue.38, pp.16747-16756, 2009.
DOI : 10.1021/jp904217b

A. Deskins, D. Mei, and M. Dupuis, Adsorption and diffusion of a single Pt atom on ??-Al2O3 surfaces, Surface Science, vol.603, issue.17, pp.2793-2807, 2009.
DOI : 10.1016/j.susc.2009.07.021

D. Vila, J. J. Rehr, S. D. Kelly, and S. R. Bare, from Ab Initio Molecular Dynamics and X-ray Absorption Spectra, The Journal of Physical Chemistry C, vol.117, issue.24, pp.12446-12457, 2013.
DOI : 10.1021/jp403931z

H. Hu, C. Chizallet, C. Mager-maury, M. Valero, P. Sautet et al., Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/??-Al2O3, Journal of Catalysis, vol.274, issue.1, pp.99-110, 2010.
DOI : 10.1016/j.jcat.2010.06.009

J. Kip, F. B. Duivenvoorden, D. C. Koningsberger, and R. Prins, Determination of metal particle size of highly dispersed Rh, Ir, and Pt catalysts by hydrogen chemisorption and EXAFS, Journal of Catalysis, vol.105, issue.1, pp.26-38, 1987.
DOI : 10.1016/0021-9517(87)90005-4

T. Miller, B. L. Meyers, F. S. Modica, G. S. Lane, M. Vaarkamp et al., Hydrogen Temperature-Programmed Desorption (H2 TPD) of Supported Platinum Catalysts, Journal of Catalysis, vol.143, issue.2, pp.395-408, 1993.
DOI : 10.1006/jcat.1993.1285

J. T. Bus, A. J. Miller, R. Kropf, J. A. Prins, and . Van-bokhoven, Analysis of in situ EXAFS data of supported metal catalysts using the third and fourth cumulant, Physical Chemistry Chemical Physics, vol.43, issue.209, pp.3248-3258, 2006.
DOI : 10.1039/b605248g

J. Singh, R. C. Nelson, B. C. Vicente, S. L. Scott, and J. A. Van-bokhoven, Electronic structure of alumina-supported monometallic Pt and bimetallic PtSn catalysts under hydrogen and carbon monoxide environment, Physical Chemistry Chemical Physics, vol.19, issue.111, pp.5668-5677, 2010.
DOI : 10.1039/c000403k

C. Raybaud, H. Chizallet, P. Toulhoat, and . Sautet, Comment on ???Electronic properties and charge transfer phenomena in Pt nanoparticles on ??-Al2O3: size, shape, support, and adsorbate effects??? by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766???11779, Physical Chemistry Chemical Physics, vol.12, issue.48, pp.16773-16774, 2012.
DOI : 10.1039/c2cp43050a

R. C. Bond and . Cunningham, Alkane Transformations on Supported Platinum Catalysts, Journal of Catalysis, vol.166, issue.2, pp.172-185, 1997.
DOI : 10.1006/jcat.1997.1490

. C. Bond, Kinetics of alkane reactions on metal catalysts: activation energies and the compensation effect, Catalysis Today, vol.49, issue.1-3, pp.41-48, 1999.
DOI : 10.1016/S0920-5861(98)00406-4

G. Chizallet, E. Bonnard, L. Krebs, C. Bisson, P. Thomazeau et al., Pressure: A DFT Study, The Journal of Physical Chemistry C, vol.115, issue.24, pp.12135-12149, 2011.
DOI : 10.1021/jp202811t

L. Benazzi, N. Leite, H. Marchal-george, P. Toulhoat, and . Raybaud, New insights into parameters controlling the selectivity in hydrocracking reactions, Journal of Catalysis, vol.217, issue.2, pp.376-387, 2003.
DOI : 10.1016/S0021-9517(03)00041-1

P. Toulhoat, E. Raybaud, and . Benazzi, Effect of confinement on the selectivity of hydrocracking, Journal of Catalysis, vol.221, issue.2, pp.500-509, 2004.
DOI : 10.1016/j.jcat.2003.09.014

C. Pega, D. Boissière, T. Grosso, A. Azaïs, C. Chaumonnot et al., Direct Aerosol Synthesis of Large-Pore Amorphous Mesostructured Aluminosilicates with Superior Acid-Catalytic Properties, Angewandte Chemie International Edition, vol.103, issue.45, pp.2784-2787, 2009.
DOI : 10.1002/anie.200805217
URL : https://hal.archives-ouvertes.fr/hal-00411436

.. Silaghi, C. Chizallet, and P. Raybaud, Challenges on molecular aspects of dealumination and desilication of zeolites, Microporous and Mesoporous Materials, vol.191, pp.82-96, 2014.
DOI : 10.1016/j.micromeso.2014.02.040
URL : https://hal.archives-ouvertes.fr/hal-01068519

J. A. Martens, W. Souverijns, W. Verrelst, R. Parton, G. F. Froment et al., Selective Isomerization of Hydrocarbon Chains on External Surfaces of Zeolite Crystals, Angewandte Chemie International Edition in English, vol.34, issue.22, pp.2528-2530, 1995.
DOI : 10.1002/anie.199525281

W. A. De-jong, E. Bylaska, N. Govind, C. L. Janssen, K. Kowalski et al., Utilizing high performance computing for chemistry: parallel computational chemistry, Physical Chemistry Chemical Physics, vol.4, issue.26, pp.6896-6920, 2010.
DOI : 10.1039/c002859b

J. K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L. B. Hansen et al., Universality in Heterogeneous Catalysis, Journal of Catalysis, vol.209, issue.2, pp.275-278, 2002.
DOI : 10.1006/jcat.2002.3615

P. Toulhoat and . Raybaud, Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors, Journal of Catalysis, vol.216, issue.1-2, pp.63-72, 2003.
DOI : 10.1016/S0021-9517(02)00118-5

M. Van-santen, S. G. Neurock, and . Shetty, Reactivity Theory of Transition-Metal Surfaces: A Br??nsted???Evans???Polanyi Linear Activation Energy???Free-Energy Analysis, Chemical Reviews, vol.110, issue.4, pp.2005-2048, 2010.
DOI : 10.1021/cr9001808

K. Nørskov and T. Bligaard, The Catalyst Genome, Angewandte Chemie International Edition, vol.52, issue.3, pp.776-777, 2013.
DOI : 10.1002/anie.201208487

F. Corvaisier, Y. Schuurman, A. Fecant, C. Thomazeau, P. Raybaud et al., Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts, Journal of Catalysis, vol.307, pp.352-361, 2013.
DOI : 10.1016/j.jcat.2013.08.009
URL : https://hal.archives-ouvertes.fr/hal-00924006

M. J. Ras, M. C. Louwerse, G. Mittelmeijer-hazeleger, and . Rothenberg, Predicting adsorption on metals: simple yet effective descriptors for surface catalysis, Physical Chemistry Chemical Physics, vol.89, issue.12, pp.4436-4443, 2013.
DOI : 10.1039/c3cp42965b

E. Johnson, PHASE OF MATTER: The Elusive Liquid-Solid Interface, Science, vol.296, issue.5567, pp.477-478, 2002.
DOI : 10.1126/science.1070400

K. Matera and . Reuter, First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies, Catalysis Letters, vol.39, issue.1-2, pp.156-159, 2009.
DOI : 10.1007/s10562-009-0168-8

F. De-morais, P. Sautet, D. Loffreda, and A. A. Franco, A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell, Electrochimica Acta, vol.56, issue.28, pp.10842-10856, 2011.
DOI : 10.1016/j.electacta.2011.05.109
URL : https://hal.archives-ouvertes.fr/hal-01116776

M. Salciccioli, M. Stamatakis, S. Caratzoulas, and D. G. Vlachos, A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior, Chemical Engineering Science, vol.66, issue.19, pp.4319-4355, 2011.
DOI : 10.1016/j.ces.2011.05.050

K. Maestri and . Reuter, Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach, Chemical Engineering Science, vol.74, pp.296-299, 2012.
DOI : 10.1016/j.ces.2012.02.043

N. Rankovic, C. Chizallet, A. Nicolle, and P. Costa, Multiscale Modeling of Barium Sulfate Formation from BaO, Industrial & Engineering Chemistry Research, vol.52, issue.26, pp.9086-9098, 2013.
DOI : 10.1021/ie401687d