,
, Handbook of Porous Solids
, , pp.1591-1677, 2002.
Chemistry of Alumina, Reactions in Aqueous Solution and its Application in Water Treatment, Adv. Colloid Interface Sci, vol.110, issue.1-2, pp.19-48, 2004. ,
From ?-Alumina to Supported Platinum Nanoclusters in Reforming Conditions: 10 Years of DFT Modeling and Beyond, J. Catal, vol.308, pp.328-340, 2013. ,
First Principles Surface Thermodynamics of Industrial Supported Catalysts in Working Conditions, J. Phys. Condens. Matter, vol.20, issue.6, p.64235, 2008. ,
Chemical Weathering of Alumina in Aqueous Suspension at Ambient Pressure: A Mechanistic Study, ChemCatChem, vol.2017, issue.12, pp.2186-2194 ,
URL : https://hal.archives-ouvertes.fr/hal-01791168
Hydration of ?-Alumina in Water and Its Effects on Surface Reactivity, Langmuir, vol.18, issue.20, pp.7530-7537, 2002. ,
Inhibition by Inorganic Dopants of ?-Alumina Chemical Weathering Under Hydrothermal Conditions: Identification of Reactive Sites and their Influence in Fischer-Tropsch Synthesis, ChemCatChem, vol.2017, issue.12, pp.2106-2117 ,
URL : https://hal.archives-ouvertes.fr/hal-01791163
Structuration and Dynamics of Interfacial Liquid Water at Hydrated ?-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability, ACS Appl. Nano Mater, vol.1, issue.1, pp.191-199, 2018. ,
An Atomistic Description of the ?-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics, J. Phys. Chem. C, vol.2017, issue.19, pp.10351-10363 ,
URL : https://hal.archives-ouvertes.fr/hal-01760310
, Biomass Derivatives in Heterogeneous Catalysis: Adsorption, Reactivity and Support from First Principles. PhD: ENS-Lyon, 2017.
The Mechanism of the Protonation of Metal (Hydr)Oxides in Aqueous Solutions Studied for Various Interfacial/Surface Ionization Models and Physicochemical Parameters: a Critical Review and a Novel Approach, Adv. Colloid Interface Sci, vol.121, issue.1-3, pp.111-130, 2006. ,
The Surface Complexation of Organic Acids on Hydrous ?-Al 2 O 3, J. Colloid Interface Sci, vol.75, issue.2, pp.373-385, 1980. ,
Hydroxyl Groups on Gamma-Alumina Surfaces: A DFT Study, J. Catal, vol.211, pp.1-5, 2002. ,
Use of DFT to Achieve a Rational Understanding of Acid-Basic Properties of Gamma-Alumina Surfaces, J. Catal, vol.226, pp.54-68, 2004. ,
Multisite Proton Adsorption Modeling at the Solid/Solution Interface of (Hydr)Oxides: A New Approach: II. Application to Various Important (Hydr)Oxides, J. Colloid Interface Sci, vol.133, issue.1, pp.105-117, 1989. ,
Multisite Proton Adsorption Modeling at the Solid/Solution Interface of (Hydr)Oxides: A New Approach: I. Model Description and Evaluation of Intrinsic Reaction Constants, J. Colloid Interface Sci, vol.133, issue.1, pp.91-104, 1989. ,
A Surface Structural Approach to Ion Adsorption: The Charge Distribution (CD) Model, J. Colloid Interface Sci, vol.179, issue.2, pp.488-508, 1996. ,
Intrinsic Proton Affinity of Reactive Surface Groups of Metal (Hydr)oxides: The Bond Valence Principle, J. Colloid Interface Sci, vol.184, issue.2, pp.680-692, 1996. ,
Prediction of Isoelectric Point of Manganese and Cobalt Lamellar Oxides: Application to Controlled Synthesis of Mixed Oxides, Langmuir, vol.34, issue.23, pp.6670-6677, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-01828399
Selenium(IV) Sorption Onto ?-Al2O3: A Consistent Description of the Surface Speciation by Spectroscopy and Thermodynamic Modeling, Environ. Sci. Technol, vol.52, issue.2, pp.581-588, 2018. ,
,
Proton Adsorption onto Alumina: Extension of Multisite Complexation (MUSIC) Theory, J. Colloid Interface Sci, vol.217, issue.1, pp.28-36, 1999. ,
Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework, Langmuir, vol.24, issue.21, pp.12331-12339, 2008. ,
Anatase Nanoparticle Surface Reactivity in NaCl Media: A CD-MUSIC Model Interpretation of Combined Experimental and Density Functional Theory Studies, Langmuir, vol.2013, issue.27, pp.8572-8583 ,
User's guide to PHREEQC (version 2)-A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations, Water-Resources Investigations USGS, 1999. ,
Sorption Behavior of Co(II)-?-alumina System in the Presence of Organic Additives, J. Colloid Interface Sci, vol.535, pp.182-194, 2019. ,
Influence of Morphology and Crystallinity on Surface Reactivity of Nanosized Anatase TiO2 Studied by Adsorption Techniques. 2. Solid-Liquid Interface, J. Phys. Chem. C, vol.2013, issue.9, pp.4459-4469 ,
URL : https://hal.archives-ouvertes.fr/hal-00802016
Theoretical Study of the Dehydration Process of Boehmite to gamma-Alumina, J. Phys. Chem. B, issue.22, pp.5121-5130, 2001. ,
Study of Phase Transformations During Calcination of Aluminum Hydroxides by Selected Area Electron Diffraction, Acta Crystallogr, vol.17, issue.10, pp.1312-1321, 1964. ,
Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach, Comput. Phys. Commun, vol.167, issue.2, pp.103-128, 2005. ,
,
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, issue.18, pp.3865-3868, 1996. ,
Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, vol.77, p.3865, 1996. ,
, Phys. Rev. Lett, vol.78, issue.7, p.1396, 1997.
GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction, J. Comput. Chem, issue.15, pp.1787-1799, 2006. ,
Separable Dual-Space Gaussian Pseudopotentials, Phys. Rev. B, vol.54, issue.3, pp.1703-1710, 1996. ,
Surface Complexation Models of Adsorption, Encyclopedia of Surface and Colloid Science, pp.5028-5046, 2015. ,
Modeling Proton Binding at the Goethite (?-FeOOH)-Water Interface, Colloids Surf. A Physicochem. Eng. Asp, vol.179, issue.1, pp.11-27, 2001. ,
Interfacial Charging Phenomena of Aluminum (Hydr)oxides, Langmuir, vol.15, issue.18, pp.5942-5955, 1999. ,
Chemical Properties of Material Surfaces, Surfactant Science Series, vol.102 ,
, , p.102, 2002.
Acidity Constants from Vertical Energy Gaps: Density Functional Theory Based Molecular Dynamics Implementation, Phys. Chem. Chem. Phys, vol.10, issue.34, pp.5238-5249, 2008. ,