Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions

Article Abstract:

The geometries and energies of various metal aqua ions are investigated in a study with the use of several computational methods, such as Hartree-Fock, Moller and Plesset (MP2). It is found that the geometries as well as energies are sensitive to the computational method, results of which can lead to different conclusions.

Ions, Density functionals, Density functional theory, Molecular orbitals

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Electrochemical impedance spectroscopic analysis of dye-sensitized solar cells

Article Abstract:

The electronic and ionic processes in dye-sensitized solar cells (DSC) were examined with the help of electrochemical impedance spectroscopy (EIS). The decline in the lifetime of the conduction band electron in the TiO2 film led to variations in DSC performance under prolonged thermal aging.

Electric properties, Oxides, Titanium compounds, Chemical properties, Impedance spectroscopy

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Structure and vibrational spectrum of formate and acetate adsorbed from aqueous solution onto the TiO2 rutile (110) surface

Article Abstract:

The adsorption of formate and acetate from aqueous solutions at pH 3-9 onto the TiO2 rutile (110) surface is examined. The construction of various clusters, modeling formate and acetate adsorbed onto the (110) surface is discussed.

Titanium dioxide, Rutile, Structure, Aqueous solution reactions

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