TY - JOUR
T1 - Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheets
AU - Hussain, Tanveer
AU - Mortazavi, Bohayra
AU - Bae, Hyeonhu
AU - Rabczuk, Timon
AU - Lee, Hoonkyung
AU - Karton, Amir
PY - 2019/6/1
Y1 - 2019/6/1
N2 -
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.
AB -
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.
KW - 2D materials
KW - H adsorption
KW - H desorption
KW - Hydrogen storage
KW - Material design
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U2 - 10.1016/j.carbon.2019.02.085
DO - 10.1016/j.carbon.2019.02.085
M3 - Article
AN - SCOPUS:85063113372
VL - 147
SP - 199
EP - 205
JO - Carbon
JF - Carbon
SN - 0008-6223
ER -