TY - JOUR
T1 - Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
AU - Srivastava, Shashwat
AU - Shet, Sachin P.
AU - Shanmuga Priya, S.
AU - Sudhakar, K.
AU - Tahir, Muhammad
N1 - Funding Information:
The authors would like to acknowledge the Manipal Academy of Higher Education, Manipal, India , for the grant of research seed money for a project titled “Carbon capture and conversion to methanol using the metal-organic framework as an adsorbent material” (Grant ID: 00000191/2019 ) and Vision Group of Science and Technology (VGST) , Department of Science and Technology (DST) , Government of Karnataka, India for the project grant titled “Photocatalytic conversion of carbon dioxide to methanol using ZIF-8/BiVO4/GO and rGO/CuO nanocomposites as an adsorbent material” (2020) (Ref No: VGST/RGS-F/GRD-918/2019e20/2020-21/198).
Funding Information:
The authors would like to acknowledge the Manipal Academy of Higher Education, Manipal, India, for the grant of research seed money for a project titled “Carbon capture and conversion to methanol using the metal-organic framework as an adsorbent material” (Grant ID: 00000191/2019) and Vision Group of Science and Technology (VGST), Department of Science and Technology (DST), Government of Karnataka, India for the project grant titled “Photocatalytic conversion of carbon dioxide to methanol using ZIF-8/BiVO4/GO and rGO/CuO nanocomposites as an adsorbent material” (2020) (Ref No: VGST/RGS-F/GRD-918/2019e20/2020-21/198).
Publisher Copyright:
© 2022 Hydrogen Energy Publications LLC
PY - 2022/4/26
Y1 - 2022/4/26
N2 - Metal organic framework (MOF) are widely used in adsorption and separation due to their porous nature, high surface area, structural diversity and lower crystal density. Due to their exceptional thermal and chemical stability, Cu-based MOF are considered excellent hydrogen storage materials in the world of MOFs. Efforts to assess the effectiveness of hydrogen storage in MOFs with molecular simulation and theoretical modeling are crucial in identifying the most promising materials before extensive experiments are undertaken. In the current work, hydrogen adsorption in four copper MOFs namely, MOF-199, MOF 399, PCN-6′, and PCN-20 has been analyzed. These MOFs have a similar secondary building unit (SBU) structure, i.e., twisted boracite (tbo) topology. The Grand Canonical Monte Carlo (GCMC) simulation was carried at room temperature (298 K) as well as at cryogenic temperature (77 K) and pressures ranging from 0 to 1 bar and 0–50 bar. These temperatures and pressure were selected to comply with the conditions set by department of energy (DOE) and to perform a comparative study on hydrogen adsorption at two different temperatures. The adsorption isotherm, isosteric heat, and the adsorption sites were analyzed in all the MOFs. The findings revealed that isosteric heat influenced hydrogen uptake at low pressures, while at high pressures, porosity and surface area affected hydrogen storage capacity. PCN-6′ is considered viable material at 298 K and 77 K due to its high hydrogen uptake.
AB - Metal organic framework (MOF) are widely used in adsorption and separation due to their porous nature, high surface area, structural diversity and lower crystal density. Due to their exceptional thermal and chemical stability, Cu-based MOF are considered excellent hydrogen storage materials in the world of MOFs. Efforts to assess the effectiveness of hydrogen storage in MOFs with molecular simulation and theoretical modeling are crucial in identifying the most promising materials before extensive experiments are undertaken. In the current work, hydrogen adsorption in four copper MOFs namely, MOF-199, MOF 399, PCN-6′, and PCN-20 has been analyzed. These MOFs have a similar secondary building unit (SBU) structure, i.e., twisted boracite (tbo) topology. The Grand Canonical Monte Carlo (GCMC) simulation was carried at room temperature (298 K) as well as at cryogenic temperature (77 K) and pressures ranging from 0 to 1 bar and 0–50 bar. These temperatures and pressure were selected to comply with the conditions set by department of energy (DOE) and to perform a comparative study on hydrogen adsorption at two different temperatures. The adsorption isotherm, isosteric heat, and the adsorption sites were analyzed in all the MOFs. The findings revealed that isosteric heat influenced hydrogen uptake at low pressures, while at high pressures, porosity and surface area affected hydrogen storage capacity. PCN-6′ is considered viable material at 298 K and 77 K due to its high hydrogen uptake.
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U2 - 10.1016/j.ijhydene.2022.03.089
DO - 10.1016/j.ijhydene.2022.03.089
M3 - Article
AN - SCOPUS:85127768582
SN - 0360-3199
VL - 47
SP - 15820
EP - 15831
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 35
ER -
