Computational study of the structural and electronic properties of dopant ions in microporous A1POs. 1. Acid catalytic activity of divalent metal ions

Article Abstract:

Periodic ab initio QM calculations are applied to study the structure and acidity of Mg, Ca, Cr, Mn, Fe, Co, Ni, Zn, and Sr divalent metal ions in the A1PO-34 framework, charge compensated by an acid proton on a neighboring oxygen. The results show that the local environment of the divalent dopants is a distorted tetrahedron, in which the Me-O(sub H) bond of the dopant to the protonated oxygen is ~0.15 degree angstron longer than the other three Me-O bonds.

Catalysis, Hydrogen-ion concentration, pH

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Computational study of the structural and electronic properties of dopant ions in microporous A1POs. 2. Redox catalytic activity of trivalent transition metal ions

Article Abstract:

Periodic ab initio QM calculations are employed in order to study structure and redox properties of Cr, Mn, Fe, and Co trivalent transition metal dopants in A1POs-34. The results show that the local environment of Mn and Co dopants is a distorted tetrahedron due to the Jahn-Teller distortions.

Transition metals, Oxidation-reduction reaction, Oxidation-reduction reactions

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Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations

Article Abstract:

Research is presented drawing comparisons between the bulk and surface characteristics of ceria and zirconia using quantum mechanical calculations focussing on the bonding features and ionicity of these materials.

Investigations, Ions, Surface chemistry, Ion migration

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