Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer
Authors
Blagojević, Vladimir A.
Lukić, Vladimir
Begović, Nebojša N.
Maričić, Aleksa

Minić, Dragica M.

Article (Accepted Version)
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[Ni2(btc)(en)2]n coordination polymer exhibits a layered two-dimensional structure with weak interaction between the layers. Correlation of experimental measurements, DFT calculations and molecular simulations demonstrated that its structural features, primarily the inherent flexibility of the layered polymeric structure, lead to improved hydrogen storage performance at room temperature, due to significant enhancement in isosteric heats of hydrogen adsorption. Volumetric measurements of hydrogen adsorption at room temperature show up to 0.3 wt.% hydrogen absorbed at 303 K and 2.63 bar of hydrogen pressure, with isosteric heats of adsorption of about 12.5 kJ mol−1. Predicted performance at room temperature is 1.8 wt.% at 48 bar and 3.5 wt.% at 100 bar, better than both MOF-5 and NU-100, with calculated values of isosteric heats for adsorption of hydrogen in 8–13 kJ mol−1 range at both 77 K and 303 K. Grand canonical Monte Carlo calculations show that this material, at 77 K, exhibits gra...vimetric hydrogen densities of more than 10 wt.% (up to 8.3 wt.% excess) with the corresponding volumetric density of at least 66 gL−1, which is comparable to MOF-5, but achieved with considerably smaller surface area of about 2500 m2 g−1. This study shows that layered two-dimensional MOFs could be a step towards MOF systems with significantly higher isosteric heats of adsorption, which could provide better room temperature hydrogen storage capabilities.
Keywords:
metal-organic frameworks / hydrogen storage / molecular simulations / DFT calculations / coordination polymersSource:
International Journal of Hydrogen Energy, 2016, 41, 47, 22171-22181Funding / projects:
Note:
- This is the peer reviewed version of the following article: Blagojević, V.A., Lukić, V., Begović, N.N., Maričić, A.M., Minić, D.M., 2016, “Hydrogen storage in a layered flexible Ni2(btc)(en)2n coordination polymer”, International Journal of Hydrogen Energy, http://dx.doi.org/10.1016/j.ijhydene.2016.08.203
DOI: 10.1016/j.ijhydene.2016.08.203
ISSN: 0167-2738
WoS: 000389786500034
Scopus: 2-s2.0-84994532944
Institution/Community
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - JOUR AU - Blagojević, Vladimir A. AU - Lukić, Vladimir AU - Begović, Nebojša N. AU - Maričić, Aleksa AU - Minić, Dragica M. PY - 2016 UR - https://dais.sanu.ac.rs/123456789/854 AB - [Ni2(btc)(en)2]n coordination polymer exhibits a layered two-dimensional structure with weak interaction between the layers. Correlation of experimental measurements, DFT calculations and molecular simulations demonstrated that its structural features, primarily the inherent flexibility of the layered polymeric structure, lead to improved hydrogen storage performance at room temperature, due to significant enhancement in isosteric heats of hydrogen adsorption. Volumetric measurements of hydrogen adsorption at room temperature show up to 0.3 wt.% hydrogen absorbed at 303 K and 2.63 bar of hydrogen pressure, with isosteric heats of adsorption of about 12.5 kJ mol−1. Predicted performance at room temperature is 1.8 wt.% at 48 bar and 3.5 wt.% at 100 bar, better than both MOF-5 and NU-100, with calculated values of isosteric heats for adsorption of hydrogen in 8–13 kJ mol−1 range at both 77 K and 303 K. Grand canonical Monte Carlo calculations show that this material, at 77 K, exhibits gravimetric hydrogen densities of more than 10 wt.% (up to 8.3 wt.% excess) with the corresponding volumetric density of at least 66 gL−1, which is comparable to MOF-5, but achieved with considerably smaller surface area of about 2500 m2 g−1. This study shows that layered two-dimensional MOFs could be a step towards MOF systems with significantly higher isosteric heats of adsorption, which could provide better room temperature hydrogen storage capabilities. T2 - International Journal of Hydrogen Energy T1 - Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer SP - 22171 EP - 22181 VL - 41 IS - 47 DO - 10.1016/j.ijhydene.2016.08.203 UR - https://hdl.handle.net/21.15107/rcub_dais_854 ER -
@article{ author = "Blagojević, Vladimir A. and Lukić, Vladimir and Begović, Nebojša N. and Maričić, Aleksa and Minić, Dragica M.", year = "2016", abstract = "[Ni2(btc)(en)2]n coordination polymer exhibits a layered two-dimensional structure with weak interaction between the layers. Correlation of experimental measurements, DFT calculations and molecular simulations demonstrated that its structural features, primarily the inherent flexibility of the layered polymeric structure, lead to improved hydrogen storage performance at room temperature, due to significant enhancement in isosteric heats of hydrogen adsorption. Volumetric measurements of hydrogen adsorption at room temperature show up to 0.3 wt.% hydrogen absorbed at 303 K and 2.63 bar of hydrogen pressure, with isosteric heats of adsorption of about 12.5 kJ mol−1. Predicted performance at room temperature is 1.8 wt.% at 48 bar and 3.5 wt.% at 100 bar, better than both MOF-5 and NU-100, with calculated values of isosteric heats for adsorption of hydrogen in 8–13 kJ mol−1 range at both 77 K and 303 K. Grand canonical Monte Carlo calculations show that this material, at 77 K, exhibits gravimetric hydrogen densities of more than 10 wt.% (up to 8.3 wt.% excess) with the corresponding volumetric density of at least 66 gL−1, which is comparable to MOF-5, but achieved with considerably smaller surface area of about 2500 m2 g−1. This study shows that layered two-dimensional MOFs could be a step towards MOF systems with significantly higher isosteric heats of adsorption, which could provide better room temperature hydrogen storage capabilities.", journal = "International Journal of Hydrogen Energy", title = "Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer", pages = "22171-22181", volume = "41", number = "47", doi = "10.1016/j.ijhydene.2016.08.203", url = "https://hdl.handle.net/21.15107/rcub_dais_854" }
Blagojević, V. A., Lukić, V., Begović, N. N., Maričić, A.,& Minić, D. M.. (2016). Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer. in International Journal of Hydrogen Energy, 41(47), 22171-22181. https://doi.org/10.1016/j.ijhydene.2016.08.203 https://hdl.handle.net/21.15107/rcub_dais_854
Blagojević VA, Lukić V, Begović NN, Maričić A, Minić DM. Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer. in International Journal of Hydrogen Energy. 2016;41(47):22171-22181. doi:10.1016/j.ijhydene.2016.08.203 https://hdl.handle.net/21.15107/rcub_dais_854 .
Blagojević, Vladimir A., Lukić, Vladimir, Begović, Nebojša N., Maričić, Aleksa, Minić, Dragica M., "Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer" in International Journal of Hydrogen Energy, 41, no. 47 (2016):22171-22181, https://doi.org/10.1016/j.ijhydene.2016.08.203 ., https://hdl.handle.net/21.15107/rcub_dais_854 .