Understanding Gas-Metal Interactions for Clean Energy Applications

摘要

Understanding fundamentals of atomic absorption and diffusion in inorganic bulk materials may provide versatile opportunities in improving the performance of energy-related materials. Hydrogen, nitrogen, carbon, and oxygen can be absorbed into bulk materials, which leads to unique applications such as gas separation membranes, catalysts, and electronic materials as insulators or conductors, but also causes undesirable consequences including metal corrosion and embrittlement. The goal of my research is to understand the effect of those absorbed species on the mechanical and electronic properties of bulk materials, thereby guiding material choices for future energy applications. By understanding the fundamental mechanisms, material properties may be tuned for enhancing desired properties while detrimental impacts being avoided. Theoretical calculations using density functional theory (DFT) is combined with controlled material processing experiments to provide the full understanding of bulk absorption, diffusion and transformation.