Including Projector Augmented Wave Method: A Chemist’s Point of View Christian Bonhomme,*,† Christel Gervais,*,† Florence Babonneau,† Cristina Coelho,‡ Fred́eŕique Pourpoint,† Thierry Azaïs,† Sharon E. Ashbrook,* John M. Griffin, Jonathan R. Yates,* Francesco Mauri, and Chris J. Pickard †Laboratoire de Chimie de la Matier̀e Condenseé de Paris, Universite ́ Pierre et Marie Curie, Paris 06, CNRS UMR 7574, Colleg̀e de France, 75005 Paris, France ‡IMPC, Institut des Mateŕiaux de Paris Centre, FR2482, UPMC Universite ́ Pierre et Marie Curie Paris 06, Colleg̀e de France, 11 place Marcelin Berthelot, 75231 Paris Cedex 05, France School of Chemistry and EaStCHEM, University of St. Andrews, North Haugh, St. Andrews KY16 9ST, United Kingdom Department of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom Laboratoire de Mineŕalogie Crystallographie, UMR CNRS 7590, Universite ́ Pierre et Marie Curie, UPMC, 75015 Paris, France Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom

First-principles calculation of NMR parameters using the gauge including projector augmented wave method:a chemist's point of view

Organic compounds can interact with clay minerals by i) adsorption at the external surfaces, ii) adsorption at the external and internal surfaces, iii) by exchange of exchangeable ions at the external surfaces, iv) by exchange of exchangeable ions at the external and internal surfaces, and v) by grafting reactions with silanol and aluminol groups leading to covalent bonds. Kaolin minerals intercalate only are a limited number of compounds whereas the reactions of 2:1 clay minerals, in particular smectites and vermiculites, are very manifold. Special attention is given to the interaction with neutral organic molecules such as alcohols, fatty acids, amines, amino acids, aromatic compounds, macrocyclic compounds, and nuclein bases. The interaction with complexes and dyes also provides the basis of advanced applications of clay minerals. Binding of long chain alkylammonium ions is a fundamental reaction for hydrophobising clay mineral particles as needed in many applications. The interaction of clay minerals with polymers including proteins is not only an actual field of research but also of practical importance. Organo-clay minerals are used as effective adsorbents. As these materials also adsorb solvent molecules together with the adsorptive, the adsorption process must be considered as adsorption from binary solution which, therefore, is also described in this chapter.

Clay mineral-organic interactions

Nasicons (sodium super ion conductors) are a class of solid electrolytes. Their structure, compositional diversity, evolution, and applications are reviewed. A wide range of materials is considered based on crystalline and glassy Nasicon compositions.

A wide-ranging review on Nasicon type materials

The PAW/GIPAW approach for computing NMR parameters: a new dimension added to NMR study of solids.

Inorganic framework solids are no longer limited to just the silicates and phosphates. Recent research has revealed that carboxylates, arsenates, sulfates, selenates, selenites, germanates, phosphites can also form such structures. One of the emerging areas combines the rich coordination chemistry of the central metal ions of many of these structures with the flexibility and functionality of the organic linkers to give rise to organic-inorganic hybrid compounds. The compounds of the transition-metals appear to provide many variations arising from their coordination preferences, ligand geometry, and the valence state. In addition, the combination of the magnetic nature of the transition metal center with the channel structure of open frameworks suggests interesting potential applications. In this Review the synthesis, structures and properties of the various transition-metal open-framework compounds are discussed.

Open-framework structures of transition-metal compounds.

Crystalline α-zirconium phosphate, Zr(HPO4)2·H2O, was obtained by direct precipitation of soluble salts of zirconium(IV) with phosphoric acid. The fresh compound transforms, by hydrolysis, into amo...

On the Synthesis of α-Zirconium Phosphate

New crystalline phases of fibrous titanium(IV) oxophosphates were prepared hydrothermally from titanium(IV) chloride in phosphoric acid solutions. The influence of several factors (concentration of reagents, molar ratio P:Ti in the reaction mixture, and reaction times) was studied. A phase diagram of the system is given. On the basis of elemental and thermal analysis, X-ray powder diffraction, 31P MAS NMR, and IR spectroscopy, the formula Ti2O(PO4)2·2H2O was assigned to the novel compounds. The new phases (π-TiP and ρ-TiP) have different structures. The crystal structure of ρ-TiP was solved from X-ray powder data and was shown to be of the framework type with tunnels parallel to the c-axis direction. The absence of n-alkylamine intercalation processes for both compounds and other physical and behavioral similarities suggests a framework type structure for π-TiP also. The ion-exchange behavior toward alkali and alkaline earth ions was studied.

Synthesis and Characterization of Two Novel Fibrous Titanium Phosphates Ti2O(PO4)2·2H2O

Synthesis, characterization, and structural study of K2FeZrP3O12 with the langbeinite structure

The simultaneous intercalation of two or more n-alkylamines into α-titanium phosphate, Ti(HPO4)2·H2O, has been investigated. The intercalation of large n-alkylamine molecules has been observed to b...

Synthesis of new n-alkylamines intercalation compounds with α-titanium phosphate. process selectivity and structural and morphological characterization

Sergei A. Khainakov

Papers

On the Synthesis of α-Zirconium Phosphate

Synthesis and Characterization of Two Novel Fibrous Titanium Phosphates Ti2O(PO4)2·2H2O

Synthesis, characterization, and structural study of K2FeZrP3O12 with the langbeinite structure

Synthesis of new n-alkylamines intercalation compounds with α-titanium phosphate. process selectivity and structural and morphological characterization

Effect of competitive ions on the arsenic removal by mesoporous hydrous zirconium oxide from drinking water