Document Type

Article

Original Publication Date

2008

Journal/Book/Conference Title

Physical Review B

Volume

77

Issue

19

DOI of Original Publication

10.1103/PhysRevB.77.193101

Comments

Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.77.193101

Date of Submission

April 2015

Abstract

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.

Rights

Li, S., Jena, P. Li- and B-decorated cis-polyacetylene: A computational study. Physical Review B, 77, 193101 (2008). Copyright © 2008 American Physical Society.

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