Density functional studies on the conversion of hydrogen cyanide to vinyl isocyanide using carbon-supported platinum catalysts

The formation of the industrially important vinyl isocyanide (H2C-CHNC) from acetylene and the hazardous hydrogen cyanide is investigated over Pt-3 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 Pt-3 cluster compared to bare Pt-3. The studies are also performed for the system in which the platinum atoms are dispersed over the carbon support that has more reaction sites.