CAREER: First-Principles Dynamic Studies of Solid-Acid Zeolite Catalysis: Structure-Property Relationships and Catalyst Design

Massachusetts Institute Of Technology, Cambridge MA

Investigators

Abstract

The goal of this project is to perform fundamental structure-property research that will be useful in the rational design of catalytic structures anticipated to have maximum yield and selectivity for reactions of interest. Catalytic activity, adsorption characteristics, and intrinsic material properties of a variety of local zeolite structures will be studied. In particular reactions involving hydrocarbons will be investigated to determine which structures are most active for a particular reaction. A major result will be a formulation that relates the most important properties of solid acid zeolites to the corresponding catalytic activity of the zeolite. The basic methodologies to be employed are density functional theory, Car-Parinello molecular dynamics, and recently developed statistical mechanical techniques. The latter two combined will allow the simulation of catalytically activated chemical processes of any time scale at any temperature. Through collaborations at MIT and other organizations, an experimental program to validate the results of the simulations will be carried out. Educational initiatives include the development of a research program in molecular computational methodology for undergraduates and a new course for seniors that will focus on quantum mechanical methods. This work will have application to essential chemical processes such as hydrocarbon synthesis, dehydration, cracking, and isomerization.