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The goal of this project is to establish the scientific basis for designing the building blocks of carbon-based adsorbents that enable the synergistic metal-carbon interactions, leading to enhanced hydrogen uptake at near-ambient temperatures. Our preliminary results suggest that addition of transition metal catalysts to nanoporous carbons with controlled nanoscale structure and porosity results in enhanced H2 adsorption. This appears to result from atomic-scale interactions between molecular H2, metal particles, and carbon with proper nanostructures. Theoretical calculations have demonstrated that uptake may be significantly increased if sufficient control of the structure can be attained. To optimize the design of such nanostructure, it is essential to develop atomistic models that realistically describe nanoporous carbons, and to gain fundamental understanding, at the atomic and molecular level, of hydrogen interactions within metal-doped carbons. The project is focused on three specific aims: (1) characterization and modeling of medium-range order in partially amorphous - partially graphitic structures of nanoporous carbons; (2) understanding the mechanism of molecular activation of H2 by metal particles; and (3) characterization of energetics and dynamics of hydrogen species confined in the molecular space of pure- and metal-doped nanoporous carbons.
For further information on this subject, please view the attached PowerPoint presentations:
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