Carburants et moteurs; Édition Technip, 1997. ,
Catalyse acido-basique; Édition Technip, 2003. ,
Catalytic Reforming in Handbook of Heterogeneous Catalysis, Eds, vol.III, pp.1939-1955, 1997. ,
Catalytic Naphtha Reforming Édition Marcel Dekker, 2004. ,
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
Catalyse acido-basique; Édition Technip, 2003. ,
Preparation of Highly Dispersed Pt Particles in Zeolite Y with a Narrow Particle Size Distribution: Characterization by Hydrogen Chemisorption, TEM, EXAFS Spectroscopy, and Particle Modeling, Journal of Catalysis, vol.203, issue.2, pp.307-321, 2001. ,
DOI : 10.1006/jcat.2001.3337
Support-induced compensation effects in H/D exchange of cyclopentane, Journal of Catalysis, vol.219, issue.1, pp.134-145, 2003. ,
DOI : 10.1016/S0021-9517(03)00214-8
A View from the Inside:?? Complexity in the Atomic Scale Ordering of Supported Metal Nanoparticles, The Journal of Physical Chemistry B, vol.105, issue.51, pp.12689-12703, 2001. ,
DOI : 10.1021/jp012769j
Unusual Non-Bulk Properties in Nanoscale Materials:?? Thermal Metal???Metal Bond Contraction of ??-Alumina-Supported Pt Catalysts, Journal of the American Chemical Society, vol.128, issue.37, pp.12068-12069, 2006. ,
DOI : 10.1021/ja064207p
The Nature of the Pt???H Bonding for Strongly and Weakly Bonded Hydrogen on Platinum. A XAFS Spectroscopy Study of the Pt???H Antibonding Shaperesonance and Pt???H EXAFS, The Journal of Physical Chemistry B, vol.105, issue.20, pp.4616-4622, 2001. ,
DOI : 10.1021/jp0108014
In situ X-ray absorption spectroscopy as a unique tool for obtaining information on hydrogen binding sites and electronic structure of??supported Pt catalysts: towards an understanding of the compensation relation in alkane hydrogenolysis, Journal of Catalysis, vol.216, issue.1-2, pp.178-191, 2003. ,
DOI : 10.1016/S0021-9517(02)00135-5
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
Nature of the Metal???Support Interaction in Supported Pt Catalysts: Shift in Pt Valence Orbital Energy and Charge Rearrangement, Journal of Catalysis, vol.203, issue.1, pp.7-17, 2001. ,
DOI : 10.1006/jcat.2001.3299
Strong Support Effects on the Insulator to Metal Transition in Supported Pt Clusters as Observed by X-ray Absorption Spectroscopy, The Journal of Physical Chemistry B, vol.109, issue.12, pp.5608-5617, 2005. ,
DOI : 10.1021/jp044686j
Understanding the influence of support alkalinity on the hydrogen and oxygen chemisorption properties of Pt particles, Physical Chemistry Chemical Physics, vol.5, issue.20, pp.4492-4501, 2003. ,
DOI : 10.1039/b305883m
Structure of Ethene Adsorption Sites on Supported Metal Catalysts from in Situ XANES Analysis, Journal of the American Chemical Society, vol.129, issue.26, pp.8094-8102, 2007. ,
DOI : 10.1021/ja0689233
XANES analysis of catalytic systems under reaction conditions, Catalysis Reviews, vol.31, issue.1, pp.59-121, 2002. ,
DOI : 10.1023/A:1019140823425
Catalytic properties in n-heptane reforming of Pt???Sn and Pt???Ir???Sn/Al2O3 catalysts prepared by surface redox reaction, Applied Catalysis A: General, vol.295, issue.2, pp.157-169, 2005. ,
DOI : 10.1016/j.apcata.2005.08.006
URL : https://hal.archives-ouvertes.fr/hal-00288409
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
Des hydroxydes d'aluminium aux propriétés chimiques de l'alumine ? en catalyse : une étude théorique ab initio, Thèse de Doctorat, 2003. ,
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
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
Hydrogen and the Structure of the Transition Aluminas, Journal of the American Chemical Society, vol.121, issue.33, pp.7493-7499, 1999. ,
DOI : 10.1021/ja991098o
Explanation of the Observed Dearth of Three-Coordinated Al on ??-Alumina Surfaces, Journal of the American Chemical Society, vol.121, issue.47, pp.10999-11001, 1999. ,
DOI : 10.1021/ja9926358
Surface Reconstruction and the Difference in Surface Acidity between ??- and ??-Alumina, Journal of the American Chemical Society, vol.123, issue.1, pp.26-29, 2001. ,
DOI : 10.1021/ja002095a
Dopants adsorbed as single atoms prevent degradation of catalysts, Nature Materials, vol.3, issue.3, pp.143-146, 2004. ,
DOI : 10.1038/nmat1077
URL : http://arxiv.org/abs/cond-mat/0407260
by DFT and Rietveld Refinement Simulations???, The Journal of Physical Chemistry B, vol.110, issue.41, pp.20719-20720, 2006. ,
DOI : 10.1021/jp061466s
Structure and Magnetism of Neutral and Anionic Palladium Clusters, Physical Review Letters, vol.86, issue.12, pp.2545-2548, 2001. ,
DOI : 10.1103/PhysRevLett.86.2545
Theoretical Study on Pt Particle Adsorbate Bonding:?? Influence of Support Ionicity and Implications for Catalysis, The Journal of Physical Chemistry B, vol.108, issue.52, pp.20247-20254, 2004. ,
DOI : 10.1021/jp047193n
Density Functional Study of Hydrogen Adsorption on Tetrairidium Supported on Hydroxylated and Dehydroxylated Zeolite Surfaces, The Journal of Physical Chemistry C, vol.111, issue.39, pp.14484-14492, 2007. ,
DOI : 10.1021/jp074001q
Oxidation of Supported Rhodium Clusters by Support Hydroxy Groups, Angewandte Chemie International Edition, vol.42, issue.12, pp.1391-1394, 2003. ,
DOI : 10.1002/anie.200390357
Origin of Anomalous Pt-Pt Distances in the Pt/Alumina Catalytic System, ChemPhysChem, vol.63, issue.12, pp.1893-1897, 2004. ,
DOI : 10.1002/cphc.200400212
Surfaces on the Stability and Diffusion of Single Pd Atoms:?? A DFT Study, The Journal of Physical Chemistry B, vol.110, issue.4, pp.1759-1767, 2006. ,
DOI : 10.1021/jp0554240
A theoretical study of H surface and subsurface species on Pt(111), Surface Science, vol.559, issue.2-3, pp.169-178, 2004. ,
DOI : 10.1016/j.susc.2004.04.013
Atomic and molecular hydrogen interacting with Pt(111), The Journal of Chemical Physics, vol.111, issue.24, pp.11155-11163, 1999. ,
DOI : 10.1063/1.480473
URL : http://dare.ubvu.vu.nl/bitstream/1871/22999/1/123264.pdf
A Comparative Theoretical Study of the Hydrogen, Methyl, and Ethyl Chemisorption on the Pt(111) Surface, Journal of the American Chemical Society, vol.122, issue.17, pp.4129-4144, 2000. ,
DOI : 10.1021/ja993483j
A Comparison of the Adsorption and Diffusion of Hydrogen on the {111} Surfaces of Ni, Pd, and Pt from Density Functional Theory Calculations, The Journal of Physical Chemistry B, vol.105, issue.21, pp.4889-4894, 2001. ,
DOI : 10.1021/jp002864c
Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations, The Journal of Physical Chemistry C, vol.112, issue.47, pp.18572-18577, 2008. ,
DOI : 10.1021/jp8073909
on Pt(111), The Journal of Physical Chemistry B, vol.102, issue.47, pp.9492-9500, 1998. ,
DOI : 10.1021/jp982527s
Chemisorption of Organics on Platinum. 1. The Interstitial Electron Model, The Journal of Physical Chemistry B, vol.102, issue.47, pp.9481-9491, 1998. ,
DOI : 10.1021/jp9825260
The chemisorption and dissociation of ethylene on Pt{111} from first principles, The Journal of Chemical Physics, vol.110, issue.10, pp.4699-4702, 1999. ,
DOI : 10.1063/1.478356
Intrinsic Metal Size Effect on Adsorption of Organic Molecules on Platinum, The Journal of Physical Chemistry C, vol.112, issue.17, pp.6822-6831, 2008. ,
DOI : 10.1021/jp077486r
Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study, The Journal of Physical Chemistry B, vol.107, issue.44, pp.12287-12295, 2003. ,
DOI : 10.1021/jp035660f
Understanding Palladium Hydrogenation Catalysts: When the Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase, Angewandte Chemie International Edition, vol.13, issue.48, pp.9274-9278, 2008. ,
DOI : 10.1002/anie.200802134
Interplay between molecular adsorption and metal???support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/??Pd4/??-Al2O3, Journal of Catalysis, vol.247, issue.2, pp.339-355, 2007. ,
DOI : 10.1016/j.jcat.2007.02.014
Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, pp.864-871, 1964. ,
DOI : 10.1103/PhysRev.136.B864
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, pp.1133-1138, 1965. ,
DOI : 10.1103/PhysRev.140.A1133
Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.38, issue.6, pp.3098-3100, 1988. ,
DOI : 10.1103/PhysRevA.38.3098
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Physical Review B, vol.33, issue.12, pp.8800-8802, 1986. ,
DOI : 10.1103/PhysRevB.33.8800
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, pp.785-789, 1988. ,
DOI : 10.1103/PhysRevB.37.785
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
Density functional theory for transition metals and transition metal chemistry, Physical Chemistry Chemical Physics, vol.122, issue.205, pp.10757-10816, 2009. ,
DOI : 10.1021/ct900282m
URL : http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.601.2217
simulations of materials using VASP: Density-functional theory and beyond, Journal of Computational Chemistry, vol.111, issue.13, pp.2044-2078, 2008. ,
DOI : 10.1002/jcc.21057
Forces in Molecules, Physical Review, vol.56, issue.4, pp.340-343, 1939. ,
DOI : 10.1103/PhysRev.56.340
Special points for Brillouin-zone integrations, Physical Review B, vol.13, issue.12, pp.5188-5192, 1976. ,
DOI : 10.1103/PhysRevB.13.5188
Optimally smooth norm-conserving pseudopotentials, Physical Review B, vol.32, issue.12, pp.8412-8415, 1985. ,
DOI : 10.1103/PhysRevB.32.8412
total-energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics, vol.64, issue.4, pp.1045-1097, 1992. ,
DOI : 10.1103/RevModPhys.64.1045
Projector augmented-wave method, Physical Review B, vol.50, issue.24, pp.17953-17979, 1994. ,
DOI : 10.1103/PhysRevB.50.17953
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices, Journal of Computational Physics, vol.17, issue.1, pp.87-94, 2010. ,
DOI : 10.1016/0021-9991(75)90065-0
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.15-50, 1996. ,
DOI : 10.1016/0927-0256(96)00008-0
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules, Physical Review, vol.159, issue.1, pp.98-103, 2010. ,
DOI : 10.1103/PhysRev.159.98
Atomic and molecular hydrogen interacting with Pt(111), The Journal of Chemical Physics, vol.111, issue.24, pp.11155-11163, 1999. ,
DOI : 10.1063/1.480473
A Comparison of the Adsorption and Diffusion of Hydrogen on the {111} Surfaces of Ni, Pd, and Pt from Density Functional Theory Calculations, The Journal of Physical Chemistry B, vol.105, issue.21, pp.4889-4894, 2001. ,
DOI : 10.1021/jp002864c
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
Catalytic Reforming in Handbook of Heterogeneous Catalysis, Eds, vol.III, pp.1939-1955, 1997. ,
Platinum-Based Nanostructured Materials: Synthesis, Properties, and Applications, Chemical Reviews, vol.110, issue.6, pp.3767-3804, 2010. ,
DOI : 10.1021/cr9003902
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
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
The structure of Pt-aggregates on a supported thin aluminum oxide film in comparison with unsupported alumina: a transmission electron microscopy study, Surface Science, vol.391, issue.1-3, pp.27-36, 1997. ,
DOI : 10.1016/S0039-6028(97)00449-4
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
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
Tetragonal structure model for boehmite-derived ??-alumina, Physical Review B, vol.68, issue.14, pp.144110-144120, 2003. ,
DOI : 10.1103/PhysRevB.68.144110
Phase stability and structure of spinel-based transition aluminas, Physical Review B, vol.63, issue.2, pp.24102-024117, 2000. ,
DOI : 10.1103/PhysRevB.63.024102
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
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
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
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
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
Surface termination effects on metal atom adsorption on ??-alumina, Surface Science, vol.602, issue.21, pp.3445-3453, 2008. ,
DOI : 10.1016/j.susc.2008.08.017
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
(0001), The Journal of Physical Chemistry C, vol.111, issue.19, pp.7105-7126, 2007. ,
DOI : 10.1021/jp068869c
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
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
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
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.15-50, 1996. ,
DOI : 10.1016/0927-0256(96)00008-0
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
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, pp.1200-1211, 1980. ,
DOI : 10.1139/p80-159
A fast and robust algorithm for Bader decomposition of charge density, Computational Materials Science, vol.36, issue.3, pp.354-360, 2006. ,
DOI : 10.1016/j.commatsci.2005.04.010
A View from the Inside:?? Complexity in the Atomic Scale Ordering of Supported Metal Nanoparticles, The Journal of Physical Chemistry B, vol.105, issue.51, pp.12689-12703, 2001. ,
DOI : 10.1021/jp012769j
Unusual Non-Bulk Properties in Nanoscale Materials:?? Thermal Metal???Metal Bond Contraction of ??-Alumina-Supported Pt Catalysts, Journal of the American Chemical Society, vol.128, issue.37, pp.12068-12069, 2006. ,
DOI : 10.1021/ja064207p
Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters, The Journal of Physical Chemistry C, vol.112, issue.51, pp.20269-20275, 2008. ,
DOI : 10.1021/jp8075673
On the Relation between Particle Morphology, Structure of the Metal-Support Interface, and Catalytic Properties of Pt/??-Al2O3, Journal of Catalysis, vol.163, issue.2, pp.294-305, 1996. ,
DOI : 10.1006/jcat.1996.0330
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
The Nature of the Pt???H Bonding for Strongly and Weakly Bonded Hydrogen on Platinum. A XAFS Spectroscopy Study of the Pt???H Antibonding Shaperesonance and Pt???H EXAFS, The Journal of Physical Chemistry B, vol.105, issue.20, pp.4616-4622, 2001. ,
DOI : 10.1021/jp0108014
Explanation of the Observed Dearth of Three-Coordinated Al on ??-Alumina Surfaces, Journal of the American Chemical Society, vol.121, issue.47, pp.10999-11001, 1999. ,
DOI : 10.1021/ja9926358
Origin of Anomalous Pt-Pt Distances in the Pt/Alumina Catalytic System, ChemPhysChem, vol.63, issue.12, pp.1893-1897, 2004. ,
DOI : 10.1002/cphc.200400212
Platinum-Based Nanostructured Materials: Synthesis, Properties, and Applications, Chemical Reviews, vol.110, issue.6, pp.3767-3804, 2010. ,
DOI : 10.1021/cr9003902
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
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
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
Direct Imaging of the Atomic Configuration of Ultradispersed Catalysts, Science, vol.274, issue.5286, pp.413-415, 1996. ,
DOI : 10.1126/science.274.5286.413
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
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
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
Hydrogen chemisorption on supported platinum, gold, and platinum???gold-alloy catalysts, Phys. Chem. Chem. Phys., vol.19, issue.209, pp.2894-2902, 2007. ,
DOI : 10.1039/B701402C
On the Relation between Particle Morphology, Structure of the Metal-Support Interface, and Catalytic Properties of Pt/??-Al2O3, Journal of Catalysis, vol.163, issue.2, pp.294-305, 1996. ,
DOI : 10.1006/jcat.1996.0330
Unusual Non-Bulk Properties in Nanoscale Materials:?? Thermal Metal???Metal Bond Contraction of ??-Alumina-Supported Pt Catalysts, Journal of the American Chemical Society, vol.128, issue.37, pp.12068-12069, 2006. ,
DOI : 10.1021/ja064207p
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
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
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
on Carbon, Journal of the American Chemical Society, vol.129, issue.12, pp.3658-3664, 2007. ,
DOI : 10.1021/ja068750h
URL : https://hal.archives-ouvertes.fr/hal-00985470
Sequential H<SUB>2</SUB> Chemisorption and H Desorption on Icosahedral Pt<SUB>13</SUB> and Pd<SUB>13</SUB> Clusters: A Density Functional Theory Study, Journal of Computational and Theoretical Nanoscience, vol.6, issue.6, pp.1320-1327, 2009. ,
DOI : 10.1166/jctn.2009.1181
Direct Observation of the Reversible Changes of the Morphology of Pt Nanoparticles under Gas Environment, The Journal of Physical Chemistry C, vol.114, issue.5, pp.2160-2163, 2010. ,
DOI : 10.1021/jp906721g
Hydrogen adsorbed species at the metal/support interface on a Pt/Al2O3catalyst, Journal of the Chemical Society, Faraday Transactions, vol.93, issue.19, pp.3563-3567, 1997. ,
DOI : 10.1039/a702357j
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
Effects of PH2O, PH2S, PH2 on the surface properties of anatase?TiO2 and ?-Al2O3: a DFT study, Journal of Catalysis, vol.226, issue.2, pp.260-272, 2004. ,
DOI : 10.1016/j.jcat.2004.05.019
States of hydrogen adsorption on platinum-alumina and platinum-ceria catalysts, Applied Catalysis, vol.70, issue.1, pp.263-276, 1991. ,
DOI : 10.1016/S0166-9834(00)84169-X
Particle size effect in supported platinum: Methylcyclohexane dehydrogenation, Journal of Catalysis, vol.138, issue.2, pp.482-490, 1992. ,
DOI : 10.1016/0021-9517(92)90300-7
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
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
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
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, pp.1200-1211, 1980. ,
DOI : 10.1139/p80-159
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
A fast and robust algorithm for Bader decomposition of charge density, Computational Materials Science, vol.36, issue.3, pp.354-360, 2006. ,
DOI : 10.1016/j.commatsci.2005.04.010
Catalytic Naphtha Reforming Édition Marcel Dekker, 2004. ,
Structure of Ethene Adsorption Sites on Supported Metal Catalysts from in Situ XANES Analysis, Journal of the American Chemical Society, vol.129, issue.26, pp.8094-8102, 2007. ,
DOI : 10.1021/ja0689233
Support-induced compensation effects in H/D exchange of cyclopentane, Journal of Catalysis, vol.219, issue.1, pp.134-145, 2003. ,
DOI : 10.1016/S0021-9517(03)00214-8
On the Mechanism for the Conversion of Ethylene to Ethylidyne on Metal Surfaces: Vinyl Iodide on Pt(111), Journal of the American Chemical Society, vol.116, issue.11, pp.4881-4887, 1994. ,
DOI : 10.1021/ja00090a037
Characterization of methylidyne on Pt(111) with infrared spectroscopy, Surface Science, vol.573, issue.2, pp.310-319, 2004. ,
DOI : 10.1016/j.susc.2004.10.002
on Pt(111), Journal of the American Chemical Society, vol.127, issue.50, pp.17628-17633, 2005. ,
DOI : 10.1021/ja052607r
Propylene on Pt(111), Surface Science, vol.457, issue.1-2, pp.71-88, 2000. ,
DOI : 10.1016/S0039-6028(00)00336-8
LEED analysis of acetylene and ethylene chemisorption on the Pt(111) surface: Evidence for ethylidyne formation, The Journal of Chemical Physics, vol.70, issue.5, pp.2180-2188, 1979. ,
DOI : 10.1063/1.437772
Ethylidyne on Pt(111): Determination of adsorption site, substrate relaxation and coverage by automated tensor LEED, Surface Science, vol.286, issue.1-2, pp.1-14, 1993. ,
DOI : 10.1016/0039-6028(93)90551-T
Structure of disordered ethylene adsorbed on Pt(111) analyzed by diffuse LEED: asymmetrical di-?? bonding favored, Surface Science, vol.374, issue.1-3, pp.151-161, 1997. ,
DOI : 10.1016/S0039-6028(96)01227-7
Mechanistic Changes in the Conversion of Ethylene to Ethylidyne on Transition Metals Induced by Changes in Surface Coverages, Journal of the American Chemical Society, vol.121, issue.10, pp.2236-2243, 1999. ,
DOI : 10.1021/ja981712g
Surface Products and Coverage Dependence of Dissociative Ethane Adsorption on Pt{110}-(1 ?? 2), The Journal of Physical Chemistry B, vol.109, issue.9, pp.4069-4075, 2005. ,
DOI : 10.1021/jp045441+
Surface structure and temperature dependence of light-alkane skeletal rearrangement reactions catalyzed over platinum single-crystal surfaces, Journal of the American Chemical Society, vol.104, issue.26, pp.7453-7461, 1982. ,
DOI : 10.1021/ja00390a011
Hydrogenolysis and Isomerization ofn-Butane on Low-Index PtSingle Crystals and Polycrystalline Pt Foil, Journal of Catalysis, vol.159, issue.1, pp.23-30, 1996. ,
DOI : 10.1006/jcat.1996.0060
Propylene on Pt(111), Surface Science, vol.457, issue.1-2, pp.89-108, 2000. ,
DOI : 10.1016/S0039-6028(00)00337-X
Kinetics and particle size effects in ethene hydrogenation over supported palladium catalysts at atmospheric pressure, Journal of Catalysis, vol.268, issue.1, pp.150-155, 2009. ,
DOI : 10.1016/j.jcat.2009.09.013
Catalysts, The Journal of Physical Chemistry B, vol.103, issue.19, pp.3923-3934, 1999. ,
DOI : 10.1021/jp9902452
URL : https://hal.archives-ouvertes.fr/hal-00007279
Microcalorimetric, Spectroscopic, and Kinetic Studies of Silica Supported Pt and Pt/Sn Catalysts for Isobutane Dehydrogenation, Journal of Catalysis, vol.148, issue.2, pp.771-778, 1994. ,
DOI : 10.1006/jcat.1994.1263
Interplay between molecular adsorption and metal???support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/??Pd4/??-Al2O3, Journal of Catalysis, vol.247, issue.2, pp.339-355, 2007. ,
DOI : 10.1016/j.jcat.2007.02.014
Density Functional Theory (DFT) Studies of C1and C2Hydrocarbons Species on Pt Clusters, Journal of Catalysis, vol.180, issue.2, pp.184-193, 1998. ,
DOI : 10.1006/jcat.1998.2288
Hydrocarbon Species on Pt Clusters, Pt(111), and Pt(211), The Journal of Physical Chemistry B, vol.104, issue.10, pp.2299-2310, 2000. ,
DOI : 10.1021/jp993202u
Interaction of ethene and ethyne with bare and hydrogenated Ir4 clusters. A density functional study, Catalysis Science & Technology, vol.186, issue.485, pp.958-970, 2011. ,
DOI : 10.1039/c1cy00114k
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
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.15-50, 1996. ,
DOI : 10.1016/0927-0256(96)00008-0
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
Adsorption of Unsaturated Hydrocarbons on Pd(111) and Pt(111): A DFT Study, The Journal of Physical Chemistry B, vol.107, issue.44, pp.12287-12295, 2003. ,
DOI : 10.1021/jp035660f
Adsorption of ethene on Pt(111) and ordered PtxSn/Pt(111) surface alloys: A comparative HREELS and DFT investigation, Surface Science, vol.601, issue.16, pp.3472-3480, 2007. ,
DOI : 10.1016/j.susc.2007.06.037
URL : https://hal.archives-ouvertes.fr/hal-00419651
Hydrogenation of ethylene and formaldehyde on Pt (111) and Pt80Fe20 (111): a density-functional study, Journal of Catalysis, vol.226, issue.2, pp.273-282, 2010. ,
DOI : 10.1016/j.jcat.2004.05.012
Density Functional Theory Calculations on the Interaction of Ethene with the {111} Surface of Platinum, The Journal of Physical Chemistry B, vol.104, issue.27, pp.6439-6446, 2000. ,
DOI : 10.1021/jp000541a
Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt[sub 3]Sn(111), The Journal of Chemical Physics, vol.114, issue.10, pp.4663-4668, 2001. ,
DOI : 10.1063/1.1346685
The chemisorption and dissociation of ethylene on Pt{111} from first principles, The Journal of Chemical Physics, vol.110, issue.10, pp.4699-4702, 1999. ,
DOI : 10.1063/1.478356
Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations, The Journal of Physical Chemistry C, vol.114, issue.28, pp.12190-12201, 2010. ,
DOI : 10.1021/jp100612y
URL : http://mediatum.ub.tum.de/doc/1173532/document.pdf
Density functional theory studies of acetylene hydrogenation on clean, vinylidene- and ethylidyne-covered Pt(111) surfaces, Journal of Molecular Catalysis A: Chemical, vol.218, issue.2, pp.217-227, 2004. ,
DOI : 10.1016/j.molcata.2004.04.015
Microcalorimetric Studies of H2, C2H4, and C2H2Adsorption on Pt Powder, Journal of Catalysis, vol.176, issue.2, pp.405-414, 1998. ,
DOI : 10.1006/jcat.1998.2047
Intrinsic Metal Size Effect on Adsorption of Organic Molecules on Platinum, The Journal of Physical Chemistry C, vol.112, issue.17, pp.6822-6831, 2008. ,
DOI : 10.1021/jp077486r
Structures and reactions of ethylene (C2H4) adsorbed on small platinum clusters, The Journal of Physical Chemistry, vol.89, issue.17, pp.3606-3609, 1985. ,
DOI : 10.1021/j100263a007
Molecular modeling of ethylene decomposition on platinum surfaces, Surface Science, vol.292, issue.3, pp.267-275, 1993. ,
DOI : 10.1016/0039-6028(93)90332-E
Species on Pt{110}(1 ?? 2):?? Structure, Stability, and Thermal Chemistry, The Journal of Physical Chemistry B, vol.110, issue.9, pp.4147-4156, 2006. ,
DOI : 10.1021/jp055128n
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
Microcalorimetric study of ethylene adsorption on the Pt{111} surface, Chemical Physics Letters, vol.259, issue.1-2, pp.28-36, 1996. ,
DOI : 10.1016/0009-2614(96)00787-7
Kinetics of ethane hydrogenolysis, Journal of Catalysis, vol.27, issue.3, pp.468-471, 1972. ,
DOI : 10.1016/0021-9517(72)90188-1