4.7 Article

Structure stability and high Li storage capacity of the unzipped graphene oxide monolayer

期刊

APPLIED SURFACE SCIENCE
卷 475, 期 -, 页码 151-157

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ELSEVIER
DOI: 10.1016/j.apsusc.2018.12.116

关键词

Graphene oxide; Li adsorption; First-principles calculations

资金

  1. Mid-career Researcher Program [NRF-2018R1A2B6005159]
  2. Nano-Material Technology Development Program [NRF-2014M3A7B4049367]
  3. Basic Research Laboratory through the National Research Foundation of Korea - Ministry of Science, ICT & Future Planning [NRF-2014R1A4A1071686]

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Density functional theory based calculations are used to investigate the energetically and dynamically most stable structure for a crystalline unzipped graphene oxide (UGO) monolayer by considering parallel or anti-parallel dipolar structures. The O atom in the UGO monolayer induces electron excessive and deficient regions, which makes Li-ions selectively trapped in the electron deficient region. Apart from this, the periodic injection of O in graphene (C4O) opens a small band gap (0.6 eV) while keeps the Dirac cone. The adsorption of Li-ions makes it metallic by donating an extra electron to the UGO monolayer. The UGO monolayer can have a high Li storage capacity of 419 mAh/g and a typical anodic open circuit voltage range of 0.94-0.19 V. The energy barrier for Li migration is almost double of the pristine graphene, which results from the localized positive charge regions in the UGO monolayer.

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