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Virginia Commonwealth University
WALLED CARBON NANOTUBES; HYDROGEN STORAGE CAPACITY; ADSORPTION; SIMULATION
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Full-Text Articles in Physics
Li- And B-Decorated Cis-Polyacetylene: A Computational Study, S. Li, Puru Jena
Li- And B-Decorated Cis-Polyacetylene: A Computational Study, S. Li, Puru Jena
Physics Publications
By using density functional theory and the generalized gradient approximation, we show that Li-decorated cis-polyacetylene meets some of the requirements of an ideal hydrogen storage material. Unlike Ti-doped cis-polyacetylene, Li resists clustering and can reversibly store up to 10.8 wt %hydrogen in molecular form. However, molecular dynamics simulations show that Li can retain hydrogen only at cryogenic temperatures. On the other hand, B-doped cis-polyacetylene can store up to 7.5 wt % hydrogen, but it binds to hydrogen too strongly to be suitable for room temperature applications. The results are compared to those in Ti-doped cis-polyacetylene.
Li- And B-Decorated Cis-Polyacetylene: A Computational Study, S. Li, Puru Jena
Li- And B-Decorated Cis-Polyacetylene: A Computational Study, S. Li, Puru Jena
Physics Publications
By using density functional theory and the generalized gradient approximation, we show that Li-decorated cis-polyacetylene meets some of the requirements of an ideal hydrogen storage material. Unlike Ti-doped cis-polyacetylene, Li resists clustering and can reversibly store up to 10.8 wt %hydrogen in molecular form. However, molecular dynamics simulations show that Li can retain hydrogen only at cryogenic temperatures. On the other hand, B-doped cis-polyacetylene can store up to 7.5 wt % hydrogen, but it binds to hydrogen too strongly to be suitable for room temperature applications. The results are compared to those in Ti-doped cis-polyacetylene.