Gamma Brass Structures as Catalyst for Selective Hydrogenation of Crotonaldehyde
Open Access
Author:
Thomas, Chandler
Area of Honors:
Chemical Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
Dr. Michael John Janik, Thesis Supervisor Andrew Zydney, Thesis Honors Advisor
Keywords:
crotonaldehyde chemical engineering hydrogenation catalyst
Abstract:
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.
