X. Liu, W. Z. Lang, L. L. Long, C. L. Hu, L. F. Chu et al., Improved catalytic performance in propane dehydrogenation of PtSn/??-Al2O3 catalysts by doping indium, Chemical Engineering Journal, vol.247, pp.183-192, 2014.
DOI : 10.1016/j.cej.2014.02.084

A. Touzani, D. Klvana, G. Belanger, and . Stud, Dehydrogenation Of Methylcyclohexane On The Industrial Catalyst: Kinetic Study., Surf. Sci. Catal, vol.19, pp.357-364, 1984.
DOI : 10.1016/S0167-2991(09)60118-X

H. J. Sinfelt, H. Hurwitz, and R. A. Shulman, The Journal of Physical Chemistry, vol.64, issue.10, pp.1559-1562, 1960.
DOI : 10.1021/j100839a054

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Kinetics of methylcyclohexane dehydrogenation on sulfided commercial platinum/alumina and platinum-rhenium/alumina catalysts, Industrial & Engineering Chemistry Fundamentals, vol.25, issue.4, pp.544-553, 1986.
DOI : 10.1021/i100024a014

J. T. Verstraete, D. Cresswell, and A. Garforth, Kinetische Studie van de Katalytische Reforming van Nafta over een Pt-Sn/Al2O3 Katalysator, Ind. Eng. Chem. Res, vol.30, issue.51, pp.158-170, 1997.

F. Alhumaidan, D. Cresswell, A. Garforth, M. Boudart, E. E. Wolf et al., Kinetic Model of the Dehydrogenation of Methylcyclohexane over Monometallic and Bimetallic Pt Catalysts, Industrial & Engineering Chemistry Research, vol.50, issue.5, pp.2509-2522, 1956.
DOI : 10.1021/ie100352p

J. F. Garcia-de-la-banda, A. Corma, F. V. Melo, M. A. Rodríguez, and J. Ancheyta, 36) Steininger, H.; Ibach, H.; Lehwald, S. Surf. Sci, pp.103-121, 1982.

F. C. Hem, A. L. Diaz, M. E. Bussell, M. B. Hugenschmidt, M. E. Domagala et al., J. Phys. Chem. B, vol.96, pp.5965-5974, 1992.

R. M. Watwe, M. Ramchandra, R. D. Cortright, J. K. Nørsko, J. A. Dumesic et al.,

, Chem. B, vol.104, pp.2299-2310, 2000.

A. Valcárcel, A. Clotet, J. M. Ricart, F. Delbecq, P. D. Sautet et al., Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(111) and Pd(111) surfaces, Surface Science, vol.549, issue.2, pp.121-133, 2004.
DOI : 10.1016/j.susc.2003.11.036

M. Saeys, M. Reyniers, J. Thybaut, M. Neurock, and G. B. Marin, The Journal of Physical Chemistry B, vol.109, issue.6, pp.2064-2073, 2005.
DOI : 10.1021/jp049421j

C. Morin, D. Simon, and P. Sautet, Intermediates in the hydrogenation of benzene to cyclohexene on Pt(111) and Pd(111): A comparison from DFT calculations, Surface Science, vol.600, issue.6, pp.1339-1350, 2006.
DOI : 10.1016/j.susc.2006.01.033

URL : https://hal.archives-ouvertes.fr/hal-01906881

C. Becker, J. Haubrich, K. Wandelt, F. Delbecq, D. Loffreda et al., Adsorption of Simple Alkenes on Pt(111) and Pt???Sn Surface Alloys: Bond Strength versus Heat of Adsorption, The Journal of Physical Chemistry C, vol.112, issue.38, pp.14693-14695, 2008.
DOI : 10.1021/jp805089z

Y. Chen and D. G. Vlachos, Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study, The Journal of Physical Chemistry C, vol.114, issue.11, pp.4973-4982, 2010.
DOI : 10.1021/jp909163z

S. Gautier, S. N. Steinmann, C. Michel, P. Fleurat-lessard, and P. Sautet, Molecular adsorption at Pt(111). How accurate are DFT functionals?, Physical Chemistry Chemical Physics, vol.108, issue.300, pp.28921-28930, 2015.
DOI : 10.1021/jp040159o

URL : https://hal.archives-ouvertes.fr/hal-01230745

B. Wang and G. F. Froment, , pp.663-673, 2017.

R. M. Watwe, B. E. Spiewak, R. D. Cortright, J. A. Dumesic, and R. A. Santen, J. Phys. Chem. B, vol.180, issue.104, pp.184-193, 1998.

H. A. Aleksandrov, L. V. Moskaleva, Z. J. Zhao, D. Basaran, Z. X. Chen et al., Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study, Journal of Catalysis, vol.285, issue.1, pp.187-195, 2012.
DOI : 10.1016/j.jcat.2011.09.035

C. Breinlich, J. Haubrich, C. Becker, A. Valcarcel, F. Delbecq et al., Hydrogenation of 1,3-butadiene on Pd(111) and PdSn/Pd(111) surface alloys under UHV conditions, Journal of Catalysis, vol.251, issue.1, pp.123-130, 2007.
DOI : 10.1016/j.jcat.2007.07.003

URL : https://hal.archives-ouvertes.fr/hal-01896674

T. Okada, Y. Kim, Y. Sainoo, T. Komeda, M. Trenary et al., Coexistence and Interconversion of Di-?? and ??-Bonded Ethylene on the Pt(111) and Pd(110) Surfaces, The Journal of Physical Chemistry Letters, vol.2, issue.17, pp.2263-2266, 2011.
DOI : 10.1021/jz200912a

G. Canduela-rodriguez, M. K. Sabbe, M. F. Reyniers, and J. Joly,

, Chem. Chem. Phys, vol.2014, issue.16, pp.23754-23768

M. K. Sabbe, G. Canduela-rodriguez, M. F. Reyniers, and G. B. Marin, DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage, Journal of Catalysis, vol.330, pp.406-422, 2015.
DOI : 10.1016/j.jcat.2015.08.003

H. Y. Ma and G. C. Wang, Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (111), Pt3Sn/Pt (111), and Pt2Sn/Pt (111) surfaces, Journal of Catalysis, vol.281, issue.1, pp.63-75, 2011.
DOI : 10.1016/j.jcat.2011.04.002

C. H. Hu, C. Chizallet, C. Mager-maury, M. Corral-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

C. Mager-maury, G. Bonnard, C. Chizallet, P. Sautet, P. C. Raybaud et al., Catal. Sci. Technol. Hazemann, J. L.; Raybaud, P Angew. Chem. Int. Ed, vol.3, issue.53, pp.200-207, 2011.

C. Mager-maury, C. Chizallet, P. Sautet, and P. Raybaud, , pp.1346-1357, 2012.

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

M. John, K. Alexopoulos, M. F. Reyniers, and G. B. Marin, Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling, Journal of Catalysis, vol.330, pp.28-45, 2015.
DOI : 10.1016/j.jcat.2015.07.005

K. Larmier, A. Nicolle, C. Chizallet, N. Cadran, and S. Maury,

E. Marceau and H. Lauron-pernot, ACS Catal. 2016, vol.6, pp.1905-1920

P. Raybaud, C. Chizallet, C. Mager-maury, M. Digne, H. 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

, References (1) Leprince, P. 3 Procédés de Transformation. Chap.4 Reformage Catalytique, pp.105-169

T. Gjervan, R. Prestvik, A. Holmen, and B. H. Davis, Basic Principles in Applied Catalysis Catalytic Reforming, Catal. Today, vol.53, issue.3, pp.125-158, 1999.

J. Sinfelt, Bifunctional Catalysis, in Advances in Chemical Engineering, 1964.

C. G. Myers, W. H. Lang, and P. B. Weisz, Aging of Platinum Reforming Catalysts, Industrial & Engineering Chemistry, vol.53, issue.4, pp.299-302, 1961.
DOI : 10.1021/ie50616a028

M. R. Rahimpour, M. Jafari, and D. Iranshahi, Progress in catalytic naphtha reforming process: A review, Applied Energy, vol.109, pp.79-93, 2013.
DOI : 10.1016/j.apenergy.2013.03.080

R. Srinivasan and B. H. Davis, Platinum Metals Rev, vol.36, pp.151-163, 1991.

M. Orchin, L. Reggel, and R. A. Friedel, Aromatic Cyclodehydrogenation. IX. Further Studies on Ring Oxygen Compounds, Journal of the American Chemical Society, vol.71, issue.8, pp.2743-2746, 1948.
DOI : 10.1021/ja01176a042

A. H. Steiner, Catalysis, 4, 529, 10) Hanch, pp.353-396, 1953.

D. D. Eley, G. H. Twigh, F. C. Frank, G. R. Schultze, H. Steiner et al.,

H. I. Waterman, Trans. Faraday Soc, vol.35, pp.1006-1012, 1939.

J. P. Bournonville, J. P. Franck, H. J. Sinfelt, H. Hurwitz, R. A. Shulman et al., Hydrogen and catalytic reforming In : Hydrogen effect in catalysis, 15) Sinfelt, J. H. Advances in Catal, pp.653-677, 1960.

J. H. Sinfelt, Handbook of Heterogeneous Catalysis, pp.1939-1955, 1997.

J. P. Franck, B. In-imelik, G. A. Martin, and A. J. Renouprez, Fundamental and Industrial Aspects of Catalysis by Metals, 412; CNRS, C. Catal. Today, vol.49, issue.1718, pp.41-48, 1984.

P. A. Van-trimpont, G. B. Mari, and G. F. Froment, Activities and selectivities for reforming reactions on unsulfided and sulfided commercial platinum and platinum-rhenium catalysts, Applied Catalysis, vol.17, issue.1, pp.161-173, 1985.
DOI : 10.1016/S0166-9834(00)82711-6

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Kinetics of methylcyclohexane dehydrogenation on sulfided commercial platinum/alumina and platinum-rhenium/alumina catalysts, Industrial & Engineering Chemistry Fundamentals, vol.25, issue.4, pp.544-553, 1986.
DOI : 10.1021/i100024a014

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Reforming of C7 hydrocarbons on a sulfided commercial platinum/alumina catalyst, Industrial & Engineering Chemistry Research, vol.27, issue.1, pp.51-57, 1988.
DOI : 10.1021/ie00073a012

F. Alhumaidan, D. Cresswell, and A. Garforth, Kinetic Model of the Dehydrogenation of Methylcyclohexane over Monometallic and Bimetallic Pt Catalysts, Industrial & Engineering Chemistry Research, vol.50, issue.5, pp.2509-2522, 2011.
DOI : 10.1021/ie100352p

M. Usman, D. Cresswell, and A. Garforth, Ind. Eng. Chem. Res, vol.2012, issue.51, pp.158-170

J. L. Carter, G. B. Mcvicker, W. Wissman, W. S. Kmak, and J. H. Sinfelt, Bimetallic catalysts; application in catalytic reforming, Applied Catalysis, vol.3, issue.4, pp.327-346, 1982.
DOI : 10.1016/0166-9834(82)80267-4

K. Jothimurugesan, A. K. Nayak, G. K. Mehta, K. N. Rai, and S. Bhatia,

, AIChE J, vol.31, 1985.

A. S. Fung, M. J. Kelley, D. C. Koningsberger, and B. C. Gates, ]:?? Characterization by Extended X-ray Absorption Fine Structure Spectroscopy and Catalysis of Methylcyclohexane Dehydrogenation, Journal of the American Chemical Society, vol.119, issue.25, pp.5877-5887, 1997.
DOI : 10.1021/ja962816z

A. Jahel, P. Avenier, S. Lacombe, J. Olivier-fourcade, and J. C. Jumas, Effect of indium in trimetallic Pt/Al2O3SnIn???Cl naphtha-reforming catalysts, Journal of Catalysis, vol.272, issue.2, pp.275-286, 2010.
DOI : 10.1016/j.jcat.2010.04.007

N. Macleod, J. R. Fryer, D. Stirling, G. Webb, A. C. Muller et al., Deactivation of bi- and multimetallic reforming catalysts: influence of alloy formation on catalyst activity, Catalysis Today, vol.46, issue.1, pp.37-54, 1979.
DOI : 10.1016/S0920-5861(98)00349-6

G. J. Siri, G. R. Bertolini, M. L. Casella, O. A. Ferretti, . Mater et al., , pp.2319-2324, 2005.

M. J. Digne, , pp.54-68, 2004.

H. Y. Zhu, X. P. Gao, D. Y. Song, P. R. Ringer, L. Frost et al., Manipulating the size and morphology of aluminum hydrous oxide nanoparticles by soft-chemistry approaches, Microporous and Mesoporous Materials, vol.85, issue.3, pp.226-233, 2005.
DOI : 10.1016/j.micromeso.2005.06.001

D. B. Kuang, Y. P. Fang, H. Q. Liu, C. Frommen, and D. Fenske, Fabrication of boehmite AlOOH and ??-Al2O3 nanotubes via a soft solution route, Journal of Materials Chemistry, vol.13, issue.4, pp.660-662, 2003.
DOI : 10.1039/b212885c

C. Kaya, J. Y. He, X. Gu, E. G. Butler, and . Micro, Meso. Mater. Beaufils, J. P.; Barbaux, Y. J. Chim. Phys, vol.54, issue.78, pp.37-49, 1981.

P. Nortier, P. Fourre, M. Saad, A. B. Saur, O. et al., Effects of crystallinity and morphology on the surface properties ofalumina, Applied Catalysis, vol.61, issue.1, pp.141-160, 1990.
DOI : 10.1016/S0166-9834(00)82140-5

J. P. Boitiaux, J. M. Devés, B. Didillon, C. R. Marcilly, and J. B. Peri, Catalyic Reforming of Naphtha Catalyst Preparation, J. Phys. Chem. B, vol.69, issue.39, pp.220-230, 1965.

B. C. Gates, J. R. Katzer, G. Schuit, N. S. Figoli, M. R. Sad et al., Chemistry of catalytic processes, Ind. Eng. Chem. Prod. Res. Dev J. Phys. Colloques J. Oil Gas Sci. Technol. ? Rev. IFP, vol.19, issue.57, pp.545-551, 1978.

C. Mager-maury, C. Chizallet, P. Sautet, P. Raybaud, L. Acs-catal-jossens et al., J. Catal, vol.2, issue.73, pp.1346-1357, 1982.

S. Vajda, M. J. Pellin, J. P. Greeley, C. L. Marshall, and L. A. Curtiss,

J. W. Elam, S. Catillon-mucherie, P. C. Redfern, and F. Mehmood, Zapol, P. Nature Mater, vol.8, pp.213-216, 2009.

A. W. Ritchie, A. C. Nixon, H. I. Burch, and E. E. Petersen, Dehydrogenation of Methylcyclohexane over a Platinum-Alumina Catalyst in Absence of Added Hydrogen, Industrial & Engineering Chemistry Product Research and Development, vol.5, issue.1, pp.59-102, 1966.
DOI : 10.1021/i360017a013

B. Coq and F. J. Figureras, , pp.197-205, 1984.

Y. X. Li and K. J. Klaubunde, , pp.173-186, 1991.

Z. Paál, A. Gyory, I. Uszkurat, S. Olivier, M. Gurin et al., Pt/Al2O3Catalysts and Pt???Sn/Al2O3Catalysts Prepared by Two Different Methods: Hydrogen Pressure Effects in the Reactions ofn-Hexane, Journal of Catalysis, vol.168, issue.2, pp.164-175, 1984.
DOI : 10.1006/jcat.1997.1621

J. M. Parera, J. N. Beltramini, C. A. Querini, E. E. Martinelli, and E. J. Churin,

N. S. Figoli, , pp.39-52, 1986.

C. Xu, Y. L. Tsai, and B. E. Koel, Adsorption of cyclohexane and benzene on ordered tin/platinum (111) surface alloys, The Journal of Physical Chemistry, vol.98, issue.2, pp.585-593, 1994.
DOI : 10.1021/j100053a038

G. J. Siri, J. M. Ramallo-lópez, M. L. Casella, J. L. Fierro, and F. G. Requejo,

, Appl. Catal. A, vol.278, pp.239-249, 2005.

F. M. Dautzenberg, J. N. Helle, P. Bileon, and W. Sachtler, J. Catal, vol.63, pp.112-118, 1980.

A. N. Jahel, V. Moizan-baslé, C. Chizallet, and P. Raybaud, J.; Jumas, J. C

P. Avenier and S. Lacombe, J. Phys. Chem. C, vol.116, pp.10073-10083, 2012.

A. Ma, A. Touzani, D. Klvana, G. Belanger, and . Stud, Development and commercial application of naphtha catalytic reforming technology in China, Scientia Sinica Chimica, vol.44, issue.1, pp.25-59, 1984.
DOI : 10.1360/032013-271

J. Verstraete, O. A. Thesis-hougen, and K. M. Waston, (61) Langmuir I (62) Hinshelwood, C. N. The Kinetics of Chemical Change; Clarendon, 64) Zhao, pp.1145-1156, 1919.

H. A. Aleksandrov, L. V. Moskaleva, Z. J. Zhao, D. Basaran, Z. X. Chen et al., J. Catal. J. Phys. Chem. B, vol.2012, issue.102, pp.187-195, 1998.

R. M. Watwe, M. Ramchandra, R. D. Cortright, J. K. Nørsko, J. A. Dumesic et al.,

, Chem. B, vol.104, pp.2299-2310, 2000.

R. M. Watwe, B. E. Spiewak, R. D. Cortright, and J. A. Dumesic, , pp.184-193, 1998.

P. Raybaud, C. Chizallet, C. Mager-maury, M. Digne, H. Toulhoat et al., J. Catal. Chizallet, C.; Raybaud, P. Catal. Sci. Technol, vol.308, issue.4, pp.328-340, 2013.

P. Avenier, D. Bazer-bachi, F. Bazer-bachi, C. Chizallet, F. Deleau et al.,

É. Lemaire, V. Moizan-basle, C. Plais, P. Raybaud, F. Richard et al., 72) Chizallet, C. L'Act. Chim. 2017, pp.41-59

M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. 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

X. Krokidis, P. Raybaud, A. E. Gobichon, B. Rebours, P. 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

M. Lagauche, K. Larmier, E. Jolimaitre, K. Barthelet, C. Chizallet et al., Thermodynamic Characterization of the Hydroxyl Group on the ??-Alumina Surface by the Energy Distribution Function, The Journal of Physical Chemistry C, vol.121, issue.31, pp.16770-16782, 2017.
DOI : 10.1021/acs.jpcc.7b02498

URL : https://hal.archives-ouvertes.fr/hal-01563114

M. Digne, P. Raybaud, P. Sautet, D. Guillaume, and H. 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

M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. 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

C. H. Hu, C. Chizallet, C. Mager-maury, M. Corral-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

C. Mager-maury, G. Bonnard, C. Chizallet, P. Sautet, and P. 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/jcc.20575

A. Gorczyca, V. Moizan, C. Chizallet, O. Proux, W. Del-net et al., Angew. Chem. Int. Ed, vol.53, pp.12426-12429, 2014.

A. Gorczyca and G. B. Marin, Thesis : Caractérisation de catalyseurs métalliques supportés par spectroscopie XANES, apports du calcul quantique dans l'interprétation des spectres expérimentaux. research thesis, J J. Phys. Chem. B, vol.109, pp.2064-2073, 2005.

M. Reyniers, J. Thybaut, M. Neurock, and G. B. Marin, J. Catal, vol.236, pp.129-138, 2005.

I. Horiuti and M. Polanyi, Exchange reactions of hydrogen on metallic catalysts, Transactions of the Faraday Society, vol.30, pp.1164-1172, 1934.
DOI : 10.1039/tf9343001164

C. Morin, D. Simon, and P. Sautet, Intermediates in the hydrogenation of benzene to cyclohexene on Pt(111) and Pd(111): A comparison from DFT calculations, Surface Science, vol.600, issue.6, pp.1339-1350, 2006.
DOI : 10.1016/j.susc.2006.01.033

URL : https://hal.archives-ouvertes.fr/hal-01906881

H. Y. Ma and G. C. Wang, Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (111), Pt3Sn/Pt (111), and Pt2Sn/Pt (111) surfaces, Journal of Catalysis, vol.281, issue.1, pp.63-75, 2011.
DOI : 10.1016/j.jcat.2011.04.002

M. K. Sabbe, G. Canduela-rodriguez, M. F. Reyniers, and G. B. Marin, DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage, Journal of Catalysis, vol.330, pp.406-422, 2015.
DOI : 10.1016/j.jcat.2015.08.003

R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, References, issue.1, 1989.
DOI : 10.1007/978-94-009-9027-2_2

A. Szabo, N. S. Ostlund, and J. C. Slater, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Chapter 3. The Hatree-Fock Approximation, Phys. Rev, vol.34, issue.3, pp.1293-1323, 1929.

P. Hohenberg, W. Kohn, L. N. Trefethen, I. Bau, and D. , Phys. Rev. Lett Numerical Linear Algebra; SIAM, vol.136, pp.864-869, 1964.

W. Kohn and L. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.119.1153

C. J. Cramer, Essentials of computational chemistry. Theories and models, 2nd, 2003.

F. Jensen, Introduction to computational chemistry, 2003.

J. P. Perdew, B. Kieron, M. Ernzerhof, and S. Grimme, Phys. Rev. Lett J. Comput Chem, vol.77, issue.27, pp.3865-3868, 1996.

J. Klimes, D. R. Bowler, A. Michaelides, J. Klimes, A. Michaelides et al., 022201. (12), pp.3567-3577, 2010.

T. Bucko, S. Lebegue, J. Hafner, J. G. Angyan, J. M. Seminario et al., Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids, Physical Review B, vol.87, issue.6, p.64110, 1995.
DOI : 10.1002/pssb.2220430224

URL : https://hal.archives-ouvertes.fr/hal-01520883

G. Scacchi, M. Bouchy, J. F. Foucaut, O. Zahraa, and R. Fournet, Cinétique et catalyse, 2e édition (18) Larmier, K. Thesis : Approche moléculaire de la réactivité des alcools sur catalyseurs acidobasiques (19) Morin, C. Thesis : Étude quantique de l'activité des surfaces de métaux de transition pour la transformation des molécules aromatiques par catalyse hétérogène, p.2014, 2004.

M. C. Silaghi, Thesis : Ab initio Molecular Modelling of the Dealumination and Desilication Mechanisms of Relevant Zeolite Frameworks, ENS de Lyon & IFPEN, 2014. (21) Bloch, F. Z. Physik, pp.555-600, 1929.

C. Kittel, Introduction to Solid State Physics, Vanderbilt, D. Phys Rev B, vol.32, issue.23, pp.8412-8415, 1985.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, total-energy calculations: molecular dynamics and conjugate gradients, 25) Blöchl26) Feynman, R. P. Phys. Rev, pp.1045-1097, 1939.
DOI : 10.1103/PhysRevB.20.4082

P. W. Atkinks, R. S. Friedman, M. Digne, P. Sautet, P. Raybaud et al., Molecular quantum mechanics, J. Catal, vol.211, pp.1-5, 2002.

M. J. Digne, , pp.54-68, 2004.

X. Krokidis, P. Raybaud, A. E. Gobichon, B. Rebours, P. 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

M. Digne, P. Raybaud, P. Sautet, D. Guillaume, and H. 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

C. H. Hu, C. Chizallet, C. Mager-maury, M. Corral-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

C. Mager-maury, G. Bonnard, C. Chizallet, P. Sautet, and P. 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/jcc.20575

C. Mager-maury, C. Chizallet, P. Sautet, and P. Raybaud, , pp.1346-1357, 2012.

A. Gorczyca, V. Moizan, C. Chizallet, O. Proux, W. Del-net et al., Angew. Chem. Int. Ed, vol.53, pp.12426-12429, 2014.

H. Mistry, F. Behafarid, S. R. Bare, B. Roldan-cuenya, and . Chemcatchem, , pp.348-352, 2014.

A. Gorczyca, Thesis : Caractérisation de catalyseurs métalliques supportés par spectroscopie XANES, apports du calcul quantique dans l'interprétation des spectres expérimentaux, 2014.

H. J. Sinfelt, H. Hurwitz, and R. A. Shulman, The Journal of Physical Chemistry, vol.64, issue.10, pp.1559-1562, 1960.
DOI : 10.1021/j100839a054

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Kinetics of methylcyclohexane dehydrogenation on sulfided commercial platinum/alumina and platinum-rhenium/alumina catalysts, Industrial & Engineering Chemistry Fundamentals, vol.25, issue.4, pp.544-553, 1986.
DOI : 10.1021/i100024a014

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Reforming of C7 hydrocarbons on a sulfided commercial platinum/alumina catalyst, Industrial & Engineering Chemistry Research, vol.27, issue.1, pp.51-57, 1988.
DOI : 10.1021/ie00073a012

F. Alhumaidan, D. Cresswell, and A. Garforth, Kinetic Model of the Dehydrogenation of Methylcyclohexane over Monometallic and Bimetallic Pt Catalysts, Industrial & Engineering Chemistry Research, vol.50, issue.5, pp.2509-2522, 2011.
DOI : 10.1021/ie100352p

M. Usman, D. Cresswell, and A. Garforth, Ind. Eng. Chem. Res, vol.2012, issue.51, pp.158-170

P. A. Van-trimpont, G. B. Mari, and G. F. Froment, Activities and selectivities for reforming reactions on unsulfided and sulfided commercial platinum and platinum-rhenium catalysts, Applied Catalysis, vol.17, issue.1, pp.161-173, 1985.
DOI : 10.1016/S0166-9834(00)82711-6

F. C. Hem, A. L. Diaz, M. E. Bussell, M. B. Hugenschmidt, M. E. Domagala et al., J. Phys. Chem. B, vol.96, issue.17, pp.5965-5974, 1992.

B. Wang, G. F. Froment, . Catal, O. Lett-lytken, W. Lew et al., Chem. Soc. Rev, vol.147, issue.37, pp.663-673, 2008.

J. Verstraete, Thesis : Kinetische Studie van de Katalytische Reforming van Nafta over een Pt-Sn, Al2O3 Katalysator, 1997.

P. Raybaud, C. Chizallet, C. Mager-maury, M. Digne, H. 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

H. Steininger, H. Ibach, S. Lehwald, and A. Cassuto, Surf. Sci. Jupille, J. Surf. Sci. Cassuto, A.; Kiss, J.; White, J. M. Surf. Sci, vol.117, issue.255, pp.685-698, 1982.

T. Okada, Y. Kim, Y. Sainoo, T. Komeda, M. Trenary et al., Coexistence and Interconversion of Di-?? and ??-Bonded Ethylene on the Pt(111) and Pd(110) Surfaces, The Journal of Physical Chemistry Letters, vol.2, issue.17, pp.2263-2266, 2011.
DOI : 10.1021/jz200912a

P. S. Cremer, X. Su, Y. R. Shen, and G. A. Somorjai, Ethylene Hydrogenation on Pt(111) Monitored in Situ at High Pressures Using Sum Frequency Generation, Journal of the American Chemical Society, vol.118, issue.12, pp.2942-2949, 1996.
DOI : 10.1021/ja952800t

M. K. Sabbe, G. Canduela-rodriguez, M. F. Reyniers, and G. B. Marin, DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage, Journal of Catalysis, vol.330, pp.406-422, 2015.
DOI : 10.1016/j.jcat.2015.08.003

T. Bera, J. W. Thybaut, and G. B. Marin, Single-Event MicroKinetics of Aromatics Hydrogenation on Pt/H-ZSM22, Industrial & Engineering Chemistry Research, vol.50, issue.23, pp.12933-12945, 2011.
DOI : 10.1021/ie200541q

M. Saeys, M. Reyniers, J. Thybaut, M. Neurock, and G. B. Marin, First-principles based kinetic model for the hydrogenation of toluene, Journal of Catalysis, vol.236, issue.1, pp.129-138, 2005.
DOI : 10.1016/j.jcat.2005.09.019

M. Saeys, M. Reyniers, J. Thybaut, M. Neurock, and G. B. Marin, The Journal of Physical Chemistry B, vol.109, issue.6, pp.2064-2073, 2005.
DOI : 10.1021/jp049421j

H. Y. Ma and G. C. Wang, Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (111), Pt3Sn/Pt (111), and Pt2Sn/Pt (111) surfaces, Journal of Catalysis, vol.281, issue.1, pp.63-75, 2011.
DOI : 10.1016/j.jcat.2011.04.002

C. Morin, D. Simon, and P. Sautet, Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces:?? A Structural and Vibrational Comparison from First Principles, The Journal of Physical Chemistry B, vol.108, issue.18, pp.5653-5665, 2004.
DOI : 10.1021/jp0373503

URL : https://hal.archives-ouvertes.fr/hal-01907014

C. Morin, D. Simon, and P. Sautet, (34) Sinfelt, 35) Bell, R. P. Proc. R. Soc. London, pp.1339-1350, 1936.

M. G. Evans and M. Polanyi, On the introduction of thermodynamic variables into reaction kinetics, Transactions of the Faraday Society, vol.33, pp.448-452, 1937.
DOI : 10.1039/tf9373300448

M. G. Evans and M. Polanyi, Inertia and driving force of chemical reactions, Transactions of the Faraday Society, vol.34, pp.11-24, 1938.
DOI : 10.1039/tf9383400011

T. Bligaard, J. K. Nørskov, S. Dahl, J. Matthiesen, C. H. Christensen et al., The Br??nsted???Evans???Polanyi relation and the volcano curve in heterogeneous catalysis, Journal of Catalysis, vol.224, issue.1, pp.206-217, 2004.
DOI : 10.1016/j.jcat.2004.02.034

Y. Chen and D. G. Vlachos, Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study, The Journal of Physical Chemistry C, vol.114, issue.11, pp.4973-4982, 2010.
DOI : 10.1021/jp909163z

J. Zaffran, C. Michel, F. Auneau, F. Delbecq, and P. Sautet, , pp.464-468, 2014.

S. G. Wang, V. Vorotnikov, J. E. Sutton, D. G. Vlachos, F. Acs-catal-delbecq et al., Pignet, T. Surf. Sci, pp.604-612, 1976.

E. Skulason, G. S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley et al., Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode, Phys. Chem. Chem. Phys., vol.197, issue.25, pp.3241-3250, 2007.
DOI : 10.1006/jcat.2000.3087

H. J. Sinfelt, H. Hurwitz, and R. A. Shulman, The Journal of Physical Chemistry, vol.64, issue.10, pp.1559-1562, 1960.
DOI : 10.1021/j100839a054

G. Maria, A. Marin, C. Wyss, S. Muller, and E. Newson, Modelling and scaleup of the kinetics with deactivation of methylcyclohexane dehydrogenation for hydrogen energy storage, Chemical Engineering Science, vol.51, issue.11, pp.2891-2896, 1996.
DOI : 10.1016/0009-2509(96)00170-4

F. Alhumaidan, D. Cresswell, and A. Garforth, Kinetic Model of the Dehydrogenation of Methylcyclohexane over Monometallic and Bimetallic Pt Catalysts, Industrial & Engineering Chemistry Research, vol.50, issue.5, pp.2509-2522, 2011.
DOI : 10.1021/ie100352p

M. Usman, D. Cresswell, and A. Garforth, Ind. Eng. Chem. Res, vol.2012, issue.51, pp.158-170

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Kinetics of methylcyclohexane dehydrogenation on sulfided commercial platinum/alumina and platinum-rhenium/alumina catalysts, Industrial & Engineering Chemistry Fundamentals, vol.25, issue.4, pp.544-553, 1986.
DOI : 10.1021/i100024a014

J. Verstraete, Thesis : Kinetische Studie van de Katalytische Reforming van Nafta over een Pt-Sn, Al2O3 Katalysator, 1997.

J. P. Bournonville and J. P. Franck, Hydrogen and catalytic reforming In : Hydrogen effect in catalysis, pp.653-677, 1987.

P. Leprince, 3 Procédés de Transformation. Chap.4 Reformage Catalytique, pp.105-169

L. Jossens and E. E. Petersen, , pp.377-386, 1982.

C. Amatore, A. Jutand, S. Kozuch, and S. Shaik, Mechanistic and kinetic studies of palladium catalytic systems, Journal of Organometallic Chemistry, vol.576, issue.1-2, pp.254-278, 1999.
DOI : 10.1016/S0022-328X(98)01063-8

P. A. Van-trimpont, G. B. Marin, and G. F. Froment, Kinetics of methylcyclohexane dehydrogenation on sulfided commercial platinum/alumina and platinum-rhenium/alumina catalysts, Industrial & Engineering Chemistry Fundamentals, vol.25, issue.4, pp.544-553, 1986.
DOI : 10.1021/i100024a014

J. Verstraete, Thesis : Kinetische Studie van de Katalytische Reforming van Nafta over een Pt-Sn, Al2O3 Katalysator, 1997.

C. Mager-maury, G. Bonnard, C. Chizallet, P. Sautet, and P. 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/jcc.20575

A. Gorczyca, V. Moizan, C. Chizallet, O. Proux, W. Del-net et al., Angew. Chem. Int. Ed, vol.53, pp.12426-12429, 2014.

A. Gorczyca, Thesis : Caractérisation de catalyseurs métalliques supportés par spectroscopie XANES, apports du calcul quantique dans l'interprétation des spectres expérimentaux, 2014.

A. N. Jahel, V. Moizan-baslé, C. Chizallet, and P. Raybaud, J.; Jumas, J. C

P. Avenier and S. Lacombe, J. Phys. Chem. C, vol.116, pp.10073-10083, 2012.

C. Mager-maury, C. Chizallet, P. Sautet, and P. Raybaud, , pp.1346-1357, 2012.