IDENTIFICATION OF ACTIVE PHASES IN PARTIAL OXIDATION CATALYSTS

Abstract

Partial oxidation of hydrocarbon is an important areas of study. Bismuth molybdate and tin antimony oxides have been explored for their partia1 oxidising capability. Alpha phase of bismuth molybdate and antimony enriched surface of tin-antimony oxide were found to be the active phases. Moreover all the phases of bismuth molybdate catalysts differ only with respect to enrichments of molybdenum on the surface. There are various postulates regarding the surface enrichments and the resultant catalytic activity. In the light of above, the present study aims at the identification of the active phase of these catalyst systems using computational methods. All the phases of bismuth molybdates and all the possible structures of tin antimony oxides have been modeled. The values of the energies and structural parameters like bond lengths have been compared to identify the active phase for partial oxidation.