Applications of quantum mechanics simulations in catalysis and fuel processing.

Advances in computational methods and computer hardware allow the application of molecular modeling and quantum mechanics simulations methods for the study of catalysis and fuel processing. Studies of atomistic models, including periodic boundary conditions, can be performed for the study of heterogeneous and homogeneous catalysis. Through these simulation methods, the energetics and mechanisms involved in chemical reactions can be elucidated. The effect of changes in surface structure on the reactivity can be directly seen, providing molecular level insight into reaction mechanisms. Examples of the use of two types of density functional theory methods for the study of catalytic reactions will be discussed.