C 2 H 2 -Induced Surface Restructuring of Pd-Ag Catalysts: Insights From Theoretical Modeling, J. Phys. Chem. C, vol.120, pp.26320-26327, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01644330
Single-Crystal Surfaces: Segregation Properties and Catalytic Activity in the Selective Hydrogenation of 1,3-Butadiene, Surf. Sci, vol.592, pp.169-81, 2005. ,
URL : https://hal.archives-ouvertes.fr/hal-00013105
Selective Hydrogenation of 1,3-Butadiene in the Presence of an Excess of Alkenes over Supported Bimetallic Gold-Palladium Catalysts, J. Phys. Chem. C, vol.114, pp.10823-10835, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-00604724
Design of Surface Sites for the Selective Hydrogenation of 1,3-Butadiene On Pd Nanoparticles: Cu Bimetallic Formation and Sulfur Poisoning, Catal. Sci. Technol, vol.4, pp.1446-55, 2014. ,
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene, vol.320, pp.1320-1322, 2008. ,
Chemisorption Complexes On Alloy Surfaces, Catal. Rev, vol.14, pp.193-210, 1976. ,
Selective Hydrogenation of Ethyne in Ethene-Rich Streams on Palladium Catalysts, Part 2: Steady-State Kinetics and Effects of Palladium Particle Size, Carbon Monoxide, and Promoters, Catal. Rev. Sci. Eng, vol.50, pp.379-469, 2008. ,
Al 13 Fe 4 as a Low-Cost Alternative for Palladium in Heterogeneous Hydrogenation, Nat. Mater, vol.11, pp.690-693, 2012. ,
Ordered Cobalt-Aluminium and Iron-Aluminium Intermetallic Compounds as Hydrogenation Catalysts, 2009. ,
Al 13 Fe 4 Selectively Catalyzes the Hydrogenation of Butadiene At Room Temperature, Chem. Commun, vol.49, pp.9149-9151, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00913016
Structural Investigation of the (010) Surface of the Al 13 Fe 4 Catalyst, Phys. Rev. Lett, p.76102, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00977979
The Partial Hydrogenation of Butadiene over Al 13 Fe 4 : A Surface-Science Study of Reaction and Deactivation Mechanisms, J. Catal, vol.332, p.112, 2015. ,
URL : https://hal.archives-ouvertes.fr/hal-01265762
Adsorption Properties of the o-AL 13 Co 4 (100) Surface Towards Molecules Involved in the Semi-Hydrogenation of Acetylene, J. Phys. Chem. C, vol.118, pp.23032-2304, 2014. ,
Catalytic Semihydrogenation of Acetylene on the (100) Surface of the o-Al 13 Co 4 Quasicrystalline Approximant: Density Functional Theory Study, J. Phys. Chem. C, vol.121, pp.18738-18745, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-01693976
Catalytic Properties of Al 13 TM 4 Complex Intermetallics: Influence of the Transition Metal and the Surface Orientation, On Butadiene Hydrogenation. Sci. Tech. Adv. Mater, vol.20, pp.557-567, 2019. ,
URL : https://hal.archives-ouvertes.fr/hal-02123328
Complex Metallic Alloys: Fundamentals and Applications, 2011. ,
Bonding Network and Stability of Clusters: The Case Study of the Al 13 TM 4 Pseudo-10fold Surfaces, Acta Crystallogr. A, vol.75, pp.314-324, 2019. ,
Intermetallic Compounds: Promising Inorganic Materials for Well-Structured and Electronically Modified Reaction Environments for Efficient Catalysis, ACS Catal, vol.7, pp.735-765, 2017. ,
A New Approach To Well-Defined, Stable and Site-Isolated Catalysts, Sci. Technol. Adv. Mater, vol.8, pp.420-427, 2007. ,
Free-Atom-Like D-States in Single-Atom Alloy Catalysts, Nat. Chem, vol.10, pp.1008-1015, 2018. ,
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces, Phys. Rev. Lett, p.156801, 2004. ,
Effect of Strain on the Reactivity of Metal Surfaces, Phys. Rev. Lett, vol.81, pp.2819-2841, 1998. ,
PdZn=Cu: Can an Intermetallic Compound Replace an Element?, J. Phys. Soc. Jpn, vol.73, pp.3270-3273, 2004. ,
Intermetallic: A Pseudoelement for Catalysis, Acc. Chem. Res, vol.50, pp.2879-2885, 2017. ,
Activation at Monatomic Steps: NO Dissociation at Corrugated Ru(0001), Phys. Rev. Lett, vol.83, pp.3681-3684, 1999. ,
Structural Investigations of Al 5 Co 2 (210) and (100) Surfaces: Influence of Bonding Strength and Annealing Temperature On Surface Terminations, Phys. Rev. B, vol.93, issue.1to11, p.75412, 2016. ,
Semi-Hydrogenation of Acetylene On Al 5 Co 2 Surfaces, J. Phys. Chem. C, vol.121, pp.4958-4969, 2017. ,
Surface: Combination of Surface X-Ray Diffraction and Ab Initio Calculations, Structure of the Al, vol.13, issue.100, p.165406, 2016. ,
URL : https://hal.archives-ouvertes.fr/hal-01379675
The Kepler Tiling as the Oldest Complex Surface Structure in History: X-Ray Structure Analysis of A Two-Dimensional Oxide Quasicrystal Approximant, Z. Kristallogr. -Cryst. Mater, vol.231, pp.749-755, 2016. ,
, Fournée
Interplay Between Bulk Atomic Clusters and Surface Structure in Complex Intermetallic Compounds: the Case Study of the Al 5 Co 2 (001) Surface, Phys. Rev. B, vol.91, issue.1to16, p.85414, 2015. ,
URL : https://hal.archives-ouvertes.fr/hal-01132752
A Versatile Elevated-Pressure Reactor Combined With an Ultrahigh Vacuum Surface Setup for Efficient Testing of Model and Powder Catalysts Under Clean Gas-Phase Conditions, Rev. Sci. Instrum, vol.84, p.94101, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00912604
Integrated Intensities Using A Six-Circle Surface X-Ray Diffractometer, J. Appl. Cryst, vol.30, pp.532-543, 1997. ,
Corrections for Surface X-Ray Diffraction Measurements Using the Z-Axis Geometry: Finite Size Effects in Direct and Reciprocal Space, J. Appl. Cryst, vol.33, pp.1006-1018, 2000. ,
Integration Techniques for Surface X-Ray Diffraction Data Obtained With A Two-Dimensional Detector, J. Appl. Cryst, vol.47, pp.365-377, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-02014336
BINoculars : Data Reduction and Analysis Software for Two-Dimensional Detectors in Surface X-Ray Diffraction, J. Appl. Cryst, vol.48, pp.1324-1329, 2015. ,
URL : https://hal.archives-ouvertes.fr/hal-01572723
ROD: A Program for Surface X-Ray Crystallography, J. Appl. Cryst, vol.33, pp.401-405, 2000. ,
Ab Initio Molecular Dynamics for Liquid Metals, Phys. Rev. B, vol.47, pp.558-561, 1993. ,
Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium, Phys. Rev. B, vol.49, pp.14251-14269, 1994. ,
Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using A Plane-Wave Basis Set, Phys. Rev. B, vol.54, pp.11169-11186, 1996. ,
Efficiency of Ab-Initio Total Energy Calculations For metals and semiconductors using a plane wave basis set, Comput. Mater. Sci, vol.6, pp.15-50, 1996. ,
Projector Augmented-Wave Method, Phys. Rev. B, vol.50, pp.17953-17979, 1994. ,
From Ultrasoft Pseudopotentials To the Projector Augmented-Wave Method, Phys. Rev. B, vol.59, pp.1758-1775, 1999. ,
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, p.3865, 1996. ,
Erratum: Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, p.1396, 1997. ,
First-Principles Calculations of Cohesive Energies In the Al-Co Binary Alloy System, Phys. Rev. B, p.14207, 2007. ,
Surface Using LEED, STM and Ab Initio Studies, Structure of the Orthorhombic Al, vol.13, issue.100, p.85411, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00974224
VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data, J. Appl. Crystallogr, vol.44, pp.1272-1276, 2011. ,
Effect of The Damping Function in Dispersion Corrected Density Functional Theory, J. Comput. Chem, p.32, 1456. ,
, Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications, 2017.
Precise Lattice Constants of Germanium, Aluminum, Gallium Arsenide, Uranium, Sulphur, Quartz and Sapphire, Acta Crystallogr, vol.15, pp.578-582, 1962. ,
Preparation and X-Ray Diffraction Studies of A New Cobalt Carbide ,
, J. Am. Chem. Soc, vol.69, pp.893-899, 1947.
Introduction to Solid State Physics, 1996. ,
Powder Diffraction Refinement of the Co 2 Al 5 Structure, Powder Diffr, vol.13, pp.159-162, 1998. ,
First-Principles Interatomic Potentials for Transition-Metal Aluminides. II. Application To Al-Co and Al-Ni Phase Diagrams, Phys. Rev. B, vol.58, pp.8967-8979, 1998. ,
Theory and Application for the Scanning Tunneling Microscope, Phys. Rev. Lett, vol.50, 1983. ,
Theory of The Scanning Tunneling Microscope, Phys. Rev. B, pp.805-813, 1985. ,
Highly Selective Hydrogenation of Butadiene On Pt/Sn Alloy Elucidated By First-Principles Calculations, J. Catal, vol.275, pp.129-139, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-01116773
Über die Legierungen des Aluminiums mit Kupfer, Eisen, Nickel, Kobalt, Blei und Cadmium, Z. Anorg. Chem, vol.57, pp.113-153, 1908. ,
The Crystal Structure of Co 2 Al 5, Zeit. Kri. -Cryst. Mat, vol.99, pp.480-487, 1938. ,
Chemical Bonding in Al 5 Co 2 : the Electron Localizability -Electron Density Approach, Israel Journal of Chemistry, vol.51, p.1349, 2011. ,
Alloy Surface Segregation in Reactive Environments: First-Principles Atomistic Thermodynamics Study of Ag 3 Pd(111) in Oxygen Atmospheres, Phys. Rev. B, p.75437, 2008. ,
Segregation in Strongly Ordering Compounds: A Key Role of Constitutional Defects, Phys. Rev. Lett, p.266102, 2002. ,
Pearson's Handbook of Crystallographic Data for Intermetallic Phases ,
, Metals Park, 1998.
Complex Intermetallic Compounds as Selective Hydrogenation Catalysts -A Case Study for the (100) Surface of Al 13 Co 4, J. Catal, vol.278, pp.200-207, 2011. ,
Intermetallic Compound AlPd as a Selective Hydrogenation Catalyst: A DFT Study, J. Phys. Chem. C, vol.116, pp.6307-6319, 2012. ,
The (210) Surface of Intermetallic B20 Compound GaPd as A Selective Hydrogenation Catalyst: A DFT Study, J. Catal, vol.295, pp.70-80, 2012. ,
Molecular Structure of Allyl Radical From Electron Diffraction, J. Am. Chem. Soc, vol.108, pp.4352-4353, 1986. ,
Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Pi-Electron Delocalization in Butadiene, J. Phys. Chem. A, vol.110, pp.7461-7469, 2006. ,
Interpretation of the rotational spectra of multideuteriated species of but-l-ene for the study of catalytic mechanisms by microwave spectroscopy, J. de Chim. Physique, vol.76, pp.357-363, 1979. ,
Semi-Hydrogenation of Acetylene On Al 5 Co 2 Surfaces, J. Phys. Chem. C, vol.121, issue.S10, pp.4958-4969, 2017. ,