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 journalArticlepeer-review

113 Citations (Scopus)


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
Publication statusPublished - 1 Jun 2019


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