Abstract
Heteropolyacids systems (HPAs) exhibit a wide range of molecular sizes, compositions and architectures. Modification of those parameters leads to the creation of a structure that presents diverse chemical and catalytic features. In this paper, the theoretical description of electronic structure of tungsten and molybdenum heteropolyacids modified by copper Cu2+ ion (Cu-HPA) has been presented. The obtained results showed that the Cu2+ cation introduced into the Keggin anion, into the position of the central ion or addenda atom(s), influences the acid-base properties of the active centers that are present in the system. In addition, the impact of copper ions on the density of states and character of frontier orbitals has been presented.
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