Chemistry Department Seminar

Density functional theory has reached a level where it can be used to describe complete catalytic reactions on both surfaces and nanoparticles. This gives a basic insight into these processes, and it allows us to pinpoint the origin of the catalytic activity of the material. The reactions involving in PEM fuel cell and hydrodesulfurization are used to exemplify the approach. It will be shown that by combining density functional calculations with kinetic modeling we can well predict the catalytic activities of different systems. This provides a strong basis for rational catalyst design.