Abstract
- The proton exchange membrane fuel cell is one of the most tantalizing future energy technologies that is free of fossil fuel and environmentally friendly. However, the wide-spread use of fuel cells has been hampered by the high cost and questionable reliability of current technology. To develop cost-effective fuel cell systems, it is highly desirable to maximize the efficiency of expensive platinum (Pt) catalyst. Recently, a number of research groups have used Pt-doped carbon nanotubes (CNT/Pt) as an alternative supporting/catalyzing material in fuel cell electrodes and reported superior performance of the CNT/Pt electrodes over that of conventional carbon black based systems. However, a fundamental understanding of the catalytic roles of Pt-doped CNT is currently lacking, which is critical to the development of optimized CNT/Pt-based fuel cells. Herein, density functional theory (DFT) and ab initio molecular dynamics (AIMD) methods will be used to characterize the nature of Pt-CNT interactions and understand the catalytic roles of CNT/Pt in oxidation/reduction reactions. Specifically, DFT will be used to identify the equilibrium structures of CNT/Pt systems and characterize the electronic properties of CNT/Pt. Subsequent AIMD studies will unravel the mechanism of Pt deposition on the CNT surface and the catalytic roles that CNT/Pt plays in the methanol oxidation and oxygen reduction reactions. Therefore, the present proposal aims to advance discovery in the area of catalysis, which holds the keys to the development of future technologies in the fuel cell industry.