KY Space Grant RIA-23-023: Characterizing Hydrogen Sorption and Storage in One-Dimensional Nanomaterials

Characterizing Hydrogen Sorption and Storage in One-Dimensional Nanomaterials Xingsheng Sun Department of Mechanical and Aerospace Engineering, University of Kentucky Abstract The objective of this one-year Research Initiation Awards (RIA) project is to investigate the sorption of hydrogen (H) by one-dimensional (1D) palladium (Pd) nanomaterials, the spatial evolution of the resultant lattice distortion and defects, and the e?ects of H2 gas conditions, specimen size and morphology on the sorption and storage performance. To this end, the main approach is to develop and validate a three-dimensional, di?usion-deformation coupled computational model, based on the Di?usive Molecular Dynamics (DMD) framework recently developed by the PI and collaborators. The project will start with implementing the DMD framework to unveil the atomistic picture of H adsorption and absorption by 1D Pd nanostructures over a di?usive time scale. The model and solver will be further adopted to simulate several experiments regarding hydrogenation of Pd nanorods, thereby verifying the accuracy of the solver for handling mass transport processes and validating its capability for predicting H di?usion mechanisms and rates. After validation, comprehensive parametric studies will be conducted to elucidate the e?ects of H pressure, temperature, and specimen size, aspect ratio and morphology on both H sorption and lattice deformation, therefore establishing the causal relationship of (a) the H2 environment and Pd specimen conditions, (b) the H sorption mechanism and rate, (c) the volume fraction and spatial evolution of defects, and ultimately (d) the performance of the Pd nanorods for detecting and storing H. 1