Gamma Brass Structures as Catalyst for Selective Hydrogenation of Crotonaldehyde

Open Access
Thomas, Chandler
Area of Honors:
Chemical Engineering
Bachelor of Science
Document Type:
Thesis Supervisors:
  • Michael John Janik, Thesis Supervisor
  • Andrew Zydney, Honors Advisor
  • crotonaldehyde
  • chemical engineering
  • hydrogenation
  • catalyst
The selective hydrogenation of crotonaldehyde to form either crotyl alcohol or n-butyraldehyde was studied using Density Function Theory (DFT). Previous work had demonstrated the promise of a palladium-zinc bimetallic catalyst, in both a monomer and trimer form, in favorably hydrogenating the carbon-oxygen double bond. The study was completed through analyzing the calculated energies of the molecular systems and using their relative values to determine favorable arrangements. The results indicate a strong preference for the adsorption of the carbon-carbon double bond over the carbon-oxygen double bond on both the palladium-zinc monomer and trimer surfaces. Further analysis demonstrated that neither surface catalyst would promote the complete reaction of crotonaldehyde to n-butyraldehyde. Both systems resulted in unsurpassable activation barriers leading the catalyst to be inactive for the hydrogenation of crotonaldehyde.