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Basé sur le site A'3 mentionné précédemment, un second chemin réactionnel est proposé, comme indiqué sur la Fig. 4.4(bas) Pour simplifier les calculs et ne pas recalculer des énergies de dissociation de dihydrogène, on a supposé la présence d'hydrogène proche du site A'3 (la diffusion d'hydrogène en surface dispose d'une faible barrière). L'étape limitante constitue alors la formation d ,
le second critère à étudier, nous avons calculé l'énergie d'activation de la formation d'éthyle (C 2 H 5 ) Nous avons envisagé différentes configurations afin de ne pas rater le chemin le plus probable énergétiquement (les configurations sont visibles sur la Fig ,
après les différentes définitions données (section 1.11.3), en utilisant l'énergie d'activation la plus favorable (TS5 3 ) pour la formation d'éthyle, qui est de 60 kJ, mol ?1 . On obtient pour P B A4: [?59, ?27, pp.35-36 ,
aucun des deux chemins étudiés sur la surface Al 5 Co 2 (210) n'est sélectif, même en utilisant notre correction, c'est-à-dire en considérant l'influence d'un atome d'hydrogène sur la désorption de C 2 H 4 (?E select?3 ) ,
énergie d'activation de la déshydrogénation de l'éthyle en éthylène est faible (70 kJ.mol ?1 ) En combinant ce résultat avec l'importante énergie d'activation de la formation d'éthane (183 kJ.mol ?1 ), on peut conclure que l'éthyle déshydrogène en éthylène qui désorbe ensuite ,
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A new approach to well-defined, stable and site-isolated catalysts, Science and Technology of Advanced Materials, vol.2, issue.5, p.420, 2007. ,
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surface, Physical Review B, vol.87, issue.8, p.85414, 2015. ,
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Chemical Bonding in Al5Co2: The Electron Localizability-Electron Density Approach, Israel Journal of Chemistry, vol.12, issue.11-12, p.1349, 2011. ,
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molecular-dynamics simulation of the liquid-metal???amorphous-semiconductor transition in germanium, Physical Review B, vol.48, issue.20, p.14251, 1994. ,
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, p.15, 1996. ,
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Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, p.3865, 1996. ,
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for three-dimensional visualization of crystal, volumetric and morphology data, Journal of Applied Crystallography, vol.51, issue.6, p.1272, 2011. ,
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths, The Journal of Chemical Physics, vol.13, issue.22, p.9901, 2000. ,
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, The Journal of Chemical Physics, vol.82, issue.22, p.9978, 2000. ,
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry, vol.10, issue.15, p.1787, 2006. ,
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: Ga Enrichment Improves Selectivity, The Journal of Physical Chemistry C, vol.118, issue.23, p.12285, 2014. ,
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Density Functional Theory", DFT en anglais) est présentée, ainsi que les approximations utilisées. Les paramètres liés à l'implémentation numérique sont également présentés et leurs précisions déterminées ,
La fonctionnelle PBE-GGA est utilisée car elle est bien adaptée à notre travail qui comprend des calculs sur des systèmes massifs ,
A.9 dépendent de ?( r), il faut résoudre cette équation de manière autocohérente . Les itérations auto-cohérentes sont détaillées dans Fig ,
Vienna ab initio Simulation Package (VASP) [9] [10] [11] [12] [13] implémenté sur le cluster de l'IJL et sur le cluster de l'IDRIS (Institut du développement et des ressources en informatique scientifique [14]). L'implémentation numérique engendre des approximations supplémentaires, Phys. Rev, vol.136, p.864, 1964. ,
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Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, p.3865, 1996. ,
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], Physical Review Letters, vol.78, issue.7, p.1396, 1997. ,
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1 Liste des scripts/programmes en Python, p.159 ,
Scripts/programmes et logiciels Autres scripts utiles ,
for three-dimensional visualization of crystal, volumetric and morphology data, Journal of Applied Crystallography, vol.51, issue.6, p.1272, 2011. ,
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