CLUSTER FRAGMENTATION AND ORBITAL ANALYSIS - A THEORETICAL-STUDY OF COHESIVE INTERACTIONS AND ELECTRONIC-PROPERTIES OF POLYOXOMETALATES WITH THE KEGGIN STRUCTURE

Multiple oxide clusters have been utilized as catalysts for several ty pes of reactions, including oxidation and hydrocarbon cracking. Most n otable are the solid acid catalysts which include zeolites and the Keg gin ions. The alpha-Keggin ion is of the form M12O40n-, where the char ge depends on the metal selected. When M = Mo, the Keggin ion is chemi cally derived from molybdenum trioxide. In this work we focus on the s tructural and electronic relationship of the Keggin ion to MoO3 and an alyze the 'electronic'' mechanism for the stability and catalytic prop erties of the Keggin ion.