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Atomistic Modeling Of Hydrogen Storage In Nanostructured Carbons, Lujian Peng

Doctoral Dissertations

Nanoporous carbons are among the widely studied and promising materials on hydrogen storage for on-board vehicles. However, the nature of nanoporous carbon structures, as well as the relationship between local structure and hydrogen adsorption are still unclear, and hinder the design of carbon materials for optimum hydrogen storage. This dissertation presents a systematic modeling effort of hydrogen storage in nanoporous carbon materials. Tight binding molecular dynamics simulations are utilized to simulate the amorphous carbons over a wide range of density. The resulting structures are in good agreement with experimental data of ultra-microporous carbon (UMC), a wood-based activated carbon, as indicated …