John William Mitchell

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.