Introduction

Heterogeneous catalysis is a staple of the chemical and materials industries. In order to design, control, and optimize catalytic reactors, chemical engineers and chemists must possess a fundamental, molecular-level understanding of surface-driven phenomena such as adsorption, desorption, reaction, and diffusion. Accounting for these molecular-level events, the chemical engineer/chemist is interested in understanding the mechanism of a given chemical reaction, as well as determining the rate law and associated kinetic and thermodynamic parameters to quantify the rate of reaction. Once this information is known, the chemical engineer/chemist can begin the task of sizing a suitable chemical reactor (using an appropriate (mole balance), and/or determining the appropriate set of operating conditions [temperature, pressure, reactant concentration(s), time].

In this molecular simulation module, users will have the ability to interact with the gas-solid heterogeneous catalytic reaction:

$$CO + \frac{1}{2}\ O_{2} \rightarrow CO_{2}$$

CO oxidation to CO₂ is an important reaction in catalytic converter and fuel processing chemistries (as found in hybrid electric vehicles).

In effect, this module simulates a batch catalytic reactor with a fixed number of gas-phase reactant molecules (CO and O₂; defined by the user) and a fixed amount of catalyst. The system is simulated using molecular dynamics, which allows users to follow the temporal and spatial changes in the system, both in the gas-phase and, more importantly, on the surface. Module users will gain a molecular-level understanding of the fundamental events in catalytic chemistry, as well an understanding of how these fundamental events and process conditions affect the overall reaction mechanism, and the global, observed kinetics of the system.

This module is suitable for both undergraduate and graduate chemical reaction engineering courses.