The computational nanoparticles project is a stream of the freshman research initiative. FRI is designed to provide undergraduates with an opportunity to participate in research and learn about the process of doing science instead of just learning about scientific results from textbooks. These two aspects of science (the process and the results) are really very different, and in the standard curriculum, we tend to focus on teaching scientific results and neglect showing students how to discover new things. In this steam, students will be taught how to calculate properties of nanoparticles using computational methods based upon quantum chemistry. Over the course of the spring semester, students will start on their own research projects and work with the stream assistants and mentors to discover properties of new particles. The students who enjoy and make progress in their research will have the opportunity to continue in the summer, in the fall for undergraduate research credit, and throughout their undergraduate program.

One particularly interesting system has motivated a lot of research into nanoparticle catalysts: gold particles on titanium-dioxide. Bulk metallic gold is inert, and does not easily react with molecules at room temperature. This is one reason that we make jewelry out of it. Some neat experimental results, shown in the figure from the Goodman lab and based upon earlier work by Date and Haruta, show that gold nanoparticles can behave quite differently from the bulk. The y-axis in both plots shows the rate of production of CO₂ from CO and O₂ (CO oxidation), and the x-axes show the size of the gold nanostructures. When the size of the gold is on the scale of a few nanometers, it becomes a very good catalyst for the oxidation of CO. This is inspiring because it suggests that there could be new classes of nanoscale catalysts to be discovered. If we can understand the relationships between the structure and catalytic activity of nanoparticles, we can design new particles, taylored to catalyze a particular reaction.

Our approach in this stream is to use computers to calculate the properties of nanoparticles from quantum chemistry. Each student will be able to choose their own particle(s) and calculate the structure and chemical properties of it. By combining our data, we aim to learn useful structure-function relationships and use them to suggest new highly-active catalytic particles. This stream is closely related to a complementary experimental stream in which these particles can be synthesized and tested. Our initial focus will be to develop non-platinum (since it is prohibitively expensive) metal nanoparticles designed to catalyze the oxygen reduction reaction (see figure). This is very important for fuel cells and the development of efficient alternative energies sources.

More information about nanoparticle research can be found at the Henkelman group research page.