Kathryn Sue Hayes

First-Principles Studies on Heterogeneous Catalysis of Amination: Mechanisms and Support Effects

Heterogeneous catalysis of the alcohol amination process has been studied using density functional theory under the generalized gradient approximation. Particular emphasis was given to the commercial catalysts, Co and Ni, and silica support material. Quantitative analysis based on the calculated thermochemical energies was made on two of the widely accepted amination mechanisms proposed by Baiker and Sharratt, respectively. The calculations also showed low adhesion energies for the catalysts on the supports.

A Process for Coproduction of Mono- and Diaminoalkylated Glycols

Abstract A process for coproduction of mono- and diaminoalkylated glycols has been developed which involves Michael addition of excess diethylene glycol to acrylonitrile followed by catalytic hydrogenation of the nitrile mixture over a chromium-promoted sponge cobalt catalyst.