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
N1 - Funding Information:
This research was undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. AK acknowledges an Australian Research Council (ARC) Future Fellowship (FT170100373). HL was supported by the Basic Science Research Program (Grant No. KRF-2018R1D1A1B07046751) through the National Research Foundation (NRF) of Korea, funded by the Ministry of Education, Science and Technology. BM and TR acknowledge the financial support by European Research Council for COMBAT project (Grant number: 615132). BM also acknowledges Cluster of Excellence PhoenixD (Photonics, Optics, and Engineering–Innovation Across Disciplines), Leibniz Universität Hannover, Hannover, Germany.
Funding Information:
This research was undertaken with the assistance of resources from the National Computational Infrastructure (NCI) , which is supported by the Australian Government. AK acknowledges an Australian Research Council (ARC) Future Fellowship ( FT170100373 ). HL was supported by the Basic Science Research Program (Grant No. KRF-2018R1D1A1B07046751 ) through the National Research Foundation (NRF) of Korea , funded by the Ministry of Education, Science and Technology . BM and TR acknowledge the financial support by European Research Council for COMBAT project (Grant number: 615132 ). BM also acknowledges Cluster of Excellence PhoenixD (Photonics, Optics, and Engineering–Innovation Across Disciplines), Leibniz Universität Hannover, Hannover, Germany.
Publisher Copyright:
© 2019
PY - 2019/6
Y1 - 2019/6
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
UR - http://www.scopus.com/inward/record.url?scp=85063113372&partnerID=8YFLogxK
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 -