Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Parsa Habibi, Thijs J.H. Vlugt, Poulumi Dey, Othonas A. Moultos*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

41 Citations (Scopus)
161 Downloads (Pure)

Abstract

Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H2 is achieved for the Li-decorated B2O structure. At saturation, each Li binds to two H2 with an average binding energy of -0.24 eV/H2. Born-Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B2O is a promising material for reversible H2 storage and recommend experimental investigation of 2D B2O as a potential H2 storage medium.

Original languageEnglish
Pages (from-to)43233-43240
JournalACS Applied Materials and Interfaces
Volume13
Issue number36
DOIs
Publication statusPublished - 2021

Keywords

  • Born-Oppenheimer molecular dynamics
  • borophene oxide
  • density functional theory
  • hydrogen
  • hydrogen binding energy
  • hydrogen storage
  • metal decoration
  • physisorption

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