| Abstract Scope |
In the transition to a hydrogen-based economy, understanding and optimizing hydrogen interactions with materials are critical to advancing energy technologies. This talk explores the role of computer simulations in unraveling the complex mechanisms of hydrogen reactions with materials, including adsorption, diffusion, and trapping. Particular emphasis is placed on hydrogen-defect interactions including vacancies, grain boundaries, and dislocations, which induces material/performance degradation, such as embrittlement, phase transformations, and capacity fading.
We discuss the use of advanced computational techniques—ranging from first-principles density functional theory (DFT) to mesoscale modeling—to predict hydrogen behavior and identify vulnerabilities in materials at atomic and microstructural levels. The talk also highlights strategies for mitigation, including material design, coatings, and alloying, part of which integrated with experimental demonstration. This presentation aims to provide an interdisciplinary perspective on leveraging computational methods to address materials challenges in a hydrogen economy, contributing to the design of durable, efficient, and sustainable systems. |