LAUSR

Abstract The formation of the industrially important vinyl isocyanide (H2C CHNC) from acetylene and the hazardous hydrogen cyanide is investigated over Pt3 cluster in its free and carbon-supported forms using density functional method. The reaction initiates with the activation of acetylene over the platinum cluster followed by its interaction with hydrogen cyanide leading to the product. The energy barrier for the reaction is found to be considerably less for the carbon-supported Pt3 cluster compared to bare Pt3. The studies are also performed for the system in which the platinum atoms are dispersed over the carbon support that has more reaction sites.