Principal Investigator: Dean R. Wheeler
Institution: Brigham Young University
Analysis (rationale for decision):
This research and education program addresses the need for better understanding and control of molecular processes at electrochemical interfaces, leading to improved electrochemical devices such as fuel cells, batteries, and chemical sensors. Molecular modeling, specifically quantum-chemistry calculations and molecular dynamics, will be used to examine fundamental electrocatalytic reaction processes. The computer simulations will incorporate a number of novel features, which will permit quantitative investigations of large molecular systems previously considered impractical. These tools will be built and validated on a platform of two industrially important reactions that are still not fully understood: the oxygen reduction reaction used in low-temperature fuel cells and the additive-enhanced copper electrodeposition reaction used to fabricate computer chips. In the context of the wider research community, the newly developed simulation tools will improve related efforts and enable advances in molecular-scale engineering of interfaces.
The CAREER project will deliver greater opportunities for open-ended problem-based engineering experiences to K-12 technology students and in-service teachers, and to undergraduate and graduate students. Moreover, experiences in designing computer simulations of electrocatalysis will promote divergent thinking and problem-solving skills in the student research assistants supported by this grant. Through interaction with the NSF-sponsored National Center for Engineering and Technology Education, new engineering training modules will be generated for K-12 technology teachers and students nationwide. These students will become technical leaders in electrocatalysis and other areas of vital national interest.
