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

• Published in: Computational and theoretical chemistry 2021-11, Vol.1205, p.113442, Article 113442
• Main Authors: Gangwar, Peaush, Tiwari, Mohan, Narwal, Ankita, Ramachandran, C.N.
• Format: Article
• Language: English
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113442

DFT studies on the conversion of C2H2 and HCN to vinyl isocyanide over platinum clusters in its free and carbon supported forms. [Display omitted] •The catalytic conversion of HCN and C2H2 to vinyl isocyanide is investigated using DFT methods.•The activation energy barrier for the reaction over Pt3 is significantly reduced using carbon support.•The energetic analysis showed that the catalysts used are free from poisoning.•The hyrocyanation of acetylene occurs with reduced energy barrier over carbon supported dispersed platinum atoms. The formation of the industrially important vinyl isocyanide (H2CCHNC) 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.