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Abstract The reaction between hydrogen cyanide and acetylene over carbon intercalated gold clusters forming the industrially important product vinyl iso-cyanide (H2C = CHNC) is investigated using density functional methods. The free energy… Click to show full abstract
Abstract The reaction between hydrogen cyanide and acetylene over carbon intercalated gold clusters forming the industrially important product vinyl iso-cyanide (H2C = CHNC) is investigated using density functional methods. The free energy of desorption of the product vinyl iso-cyanide was found to be significantly less than the energy barrier for the reaction suggesting that the catalysts are not poisoned after the conversion. The reaction is more feasible when it is initiated by acetylene than hydrogen cyanide. The pre-adsorption of reactants at multiple sites of C4Au4 is examined and the co-operativity and site specificity of the reaction are discussed.
Journal Title: Chemical Physics Letters
Year Published: 2020
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