Computational design of porous organic frameworks for high-capacity hydrogen storage by incorporating lithium tetrazolide moieties

Yingxin Sun, Teng Ben, Lin Wang, Shilun Qiu, Huai Sun

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

We propose to incorporate a lithium tetrazolide group into porous materials for enhancing hydrogen storage capacity. The lithium tetrazolide group is much more stable and polarized than the models made by doping aromatic groups with lithium atoms. More importantly, each of the lithium tetrazolide provides 14 binding sites for hydrogen molecules with modest interaction energies. The advantage of multiple binding sites with modest binding energies is partially demonstrated by constructing a new porous aromatics framework (PAF-4) with the lithium tetrazolide moieties and predicting its hydrogen uptake using first-principles GCMC simulations. The predicted hydrogen uptake reaches 4.9 wt % at 233 K and 10 MPa, which exceeds the 2010 DOE target of 4.5 wt %.

Original languageEnglish
Pages (from-to)2753-2756
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume1
Issue number19
DOIs
Publication statusPublished - 2010 Oct 7
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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