1 Title : 1 2 Thermodynamics of Al-substitution in Fe-oxyhydroxides

[1]  D. Morgan,et al.  Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials , 2013 .

[2]  M. Lazzeri,et al.  First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite , 2010 .

[3]  Balwant Singh,et al.  Dissolution of Cr, Zn, Cd, and Pb Single- and Multi-Metal-Substituted Goethite: Relationship to Structural, Morphological, and Dehydroxylation Properties , 2010 .

[4]  G. Pan,et al.  The microstructure of ferrihydrite and its catalytic reactivity. , 2010, Chemosphere.

[5]  Hui Liu,et al.  The formation of discoid hematite particles from Al-doped ferrihydrite: The effect of trace Fe(II) and the introduction procedures of Al(III) , 2010 .

[6]  T. Hiemstra,et al.  A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density , 2009 .

[7]  R. L. Penn,et al.  Influence of aluminum doping on ferrihydrite nanoparticle reactivity. , 2006, The journal of physical chemistry. B.

[8]  Gerbrand Ceder,et al.  Oxidation energies of transition metal oxides within the GGA+U framework , 2006 .

[9]  V. Ozoliņš,et al.  First-principles aluminum database: Energetics of binary Al alloys and compounds , 2006 .

[10]  R. L. Penn,et al.  Two-step growth of goethite from ferrihydrite. , 2006, Langmuir : the ACS journal of surfaces and colloids.

[11]  Andrew L. Rohl,et al.  GDIS: a visualization program for molecular and periodic systems , 2005 .

[12]  J. Torrent,et al.  Mechanism of the parasitic remanence of aluminous goethite [α‐(Fe, Al)OOH] , 2004 .

[13]  Jürgen Hafner,et al.  First-principles calculation of the structure and magnetic phases of hematite , 2004 .

[14]  A. Navrotsky,et al.  Thermodynamics of Fe oxides: Part II. Enthalpies of formation and relative stability of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3) , 2003 .

[15]  R. Frost,et al.  Infrared spectroscopy of goethite dehydroxylation. II. Effect of aluminium substitution on the behaviour of hydroxyl units. , 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[16]  R. Frost,et al.  The behavior of hydroxyl units of synthetic goethite and its dehydroxylated product hematite. , 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[17]  D. Schulze,et al.  The Effect of Al on Fe Oxides. XIX. Formation of Al-Substituted Hematite from Ferrihydrite at 25°C and pH 4 to 7 , 2000 .

[18]  W. Kohrt,et al.  Effect of aging. , 2000, Nutrition reviews.

[19]  Darrell G. Schulze,et al.  Diffuse Reflectance Spectra of Al Substituted Goethite: A Ligand Field Approach , 1999 .

[20]  J. E. Dutrizac,et al.  Occurrence and Constitution of Natural and Synthetic Ferrihydrite, a Widespread Iron Oxyhydroxide , 1999 .

[21]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[22]  Z. Maksić,et al.  Intrinsic proton affinity of substituted aromatics , 1998 .

[23]  U. Schwertmann,et al.  The Iron Oxides: Structure, Properties, Reactions, Occurrences and Uses , 2003 .

[24]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[25]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[26]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[27]  R. Gilkes,et al.  Dehydroxylation of Aluminous Goethite: Unit Cell Dimensions, Crystal Size and Surface Area , 1995 .

[28]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[29]  D. Fontaine.  Cluster Approach to Order-Disorder Transformations in Alloys , 1994 .

[30]  U. Schwertmann,et al.  Iron Oxides in the Laboratory: Preparation and Characterization , 1991 .

[31]  E. Wolska,et al.  The effect of cationic and anionic substitution on the α-(Al, Fe)2O3 lattice parameters , 1988 .

[32]  E. Wolska,et al.  Temperature effects on coprecipitated Al, Fe-hydroxides during hydrothermal transformations , 1987 .

[33]  U. Schwertmann,et al.  The influence of aluminium on iron oxides: X. properties of Al-substituted goethites , 1984, Clay Minerals.

[34]  U. Schwertmann,et al.  Effect of pH on the Formation of Goethite and Hematite from Ferrihydrite , 1983 .

[35]  U. Schwertmann,et al.  The influence of aluminium substitution and crystallinity on the Mössbauer spectra of goethite , 1983, Clay Minerals.

[36]  D. G. Lewis,et al.  The Influence of Aluminum on the Formation of Iron Oxides. IV. The Influence of [Al], [OH], and Temperature , 1979 .

[37]  D. Chadi,et al.  Special points for Brillouin-zone integrations , 1977 .