Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets

Tanveer Hussain, Bohayra Mortazavi, Hyeonhu Bae, Timon Rabczuk, Hoonkyung Lee, Amir Karton

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The recent experimental synthesis of the two-dimensional (2D) boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic, and energy storage properties. BGDY is a particularly attractive candidate for this purpose due to uniformly distributed pores which can bind the light-metal atoms. Our DFT calculations reveal that BGDY can accommodate multiple light-metal dopants (Li, Na, K, Ca) with significantly high binding energies. The stabilities of metal functionalized BGDY monolayers have been confirmed through ab initio molecular dynamics simulations. Furthermore, significant charge-transfer between the dopants and BGDY sheet renders the metal with a substantial positive charge, which is a prerequisite for adsorbing hydrogen (H 2 ) molecules with appropriate binding energies. This results in exceptionally high H 2 storage capacities of 14.29, 11.11, 9.10 and 8.99 wt% for the Li, Na, K and Ca dopants, respectively. These H 2 storage capacities are much higher than many 2D materials such as graphene, graphane, graphdiyne, graphyne, C 2 N, silicene, and phosphorene. Average H 2 adsorption energies for all the studied systems fall within an ideal window of 0.17–0.40 eV/H 2 . We have also performed thermodynamic analysis to study the adsorption/desorption behavior of H 2 , which confirms that desorption of the H 2 molecules occurs at practical conditions of pressure and temperature.

Original languageEnglish
Pages (from-to)199-205
Number of pages7
JournalCarbon
Volume147
DOIs
Publication statusPublished - 2019 Jun 1

Fingerprint

Light Metals
Light metals
Boron
Nanosheets
Hydrogen storage
Doping (additives)
Binding energy
Desorption
Metals
Adsorption
Hydrogen
Molecules
Graphite
Discrete Fourier transforms
Energy storage
Graphene
Molecular dynamics
Charge transfer
Monolayers
Thermodynamics

Keywords

  • 2D materials
  • H adsorption
  • H desorption
  • Hydrogen storage
  • Material design

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

Cite this

Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets. / Hussain, Tanveer; Mortazavi, Bohayra; Bae, Hyeonhu; Rabczuk, Timon; Lee, Hoonkyung; Karton, Amir.

In: Carbon, Vol. 147, 01.06.2019, p. 199-205.

Research output: Contribution to journalArticle

Hussain, Tanveer ; Mortazavi, Bohayra ; Bae, Hyeonhu ; Rabczuk, Timon ; Lee, Hoonkyung ; Karton, Amir. / Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets. In: Carbon. 2019 ; Vol. 147. pp. 199-205.
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