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Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption

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 w...

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Main Authors:	Srivastava, Shashwat, Shet, Sachin P., Priya, S. Shanmuga, Sudhakar, Kumarasamy, Tahir, Muhammad Suleman
Format:	Article
Language:	English English
Published:	Elsevier Ltd 2022
Subjects:	T Technology (General) TA Engineering (General). Civil engineering (General) TJ Mechanical engineering and machinery TL Motor vehicles. Aeronautics. Astronautics
Online Access:	http://umpir.ump.edu.my/id/eprint/42636/1/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework.pdf http://umpir.ump.edu.my/id/eprint/42636/2/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework%20%28Cu-MOF%29%20for%20hydrogen%20adsorption_ABS.pdf http://umpir.ump.edu.my/id/eprint/42636/ https://doi.org/10.1016/j.ijhydene.2022.03.089 https://doi.org/10.1016/j.ijhydene.2022.03.089
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spelling	my.ump.umpir.426362024-10-03T04:25:05Z http://umpir.ump.edu.my/id/eprint/42636/ Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption Srivastava, Shashwat Shet, Sachin P. Priya, S. Shanmuga Sudhakar, Kumarasamy Tahir, Muhammad Suleman T Technology (General) TA Engineering (General). Civil engineering (General) TJ Mechanical engineering and machinery TL Motor vehicles. Aeronautics. Astronautics 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. Elsevier Ltd 2022-04-26 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/42636/1/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework.pdf pdf en http://umpir.ump.edu.my/id/eprint/42636/2/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework%20%28Cu-MOF%29%20for%20hydrogen%20adsorption_ABS.pdf Srivastava, Shashwat and Shet, Sachin P. and Priya, S. Shanmuga and Sudhakar, Kumarasamy and Tahir, Muhammad Suleman (2022) Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption. International Journal of Hydrogen Energy, 47 (35). pp. 15820-15831. ISSN 0360-3199. (Published) https://doi.org/10.1016/j.ijhydene.2022.03.089 https://doi.org/10.1016/j.ijhydene.2022.03.089
institution	Universiti Malaysia Pahang Al-Sultan Abdullah
building	UMPSA Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Pahang Al-Sultan Abdullah
content_source	UMPSA Institutional Repository
url_provider	http://umpir.ump.edu.my/
language	English English
topic	T Technology (General) TA Engineering (General). Civil engineering (General) TJ Mechanical engineering and machinery TL Motor vehicles. Aeronautics. Astronautics
spellingShingle	T Technology (General) TA Engineering (General). Civil engineering (General) TJ Mechanical engineering and machinery TL Motor vehicles. Aeronautics. Astronautics Srivastava, Shashwat Shet, Sachin P. Priya, S. Shanmuga Sudhakar, Kumarasamy Tahir, Muhammad Suleman Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
description	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.
format	Article
author	Srivastava, Shashwat Shet, Sachin P. Priya, S. Shanmuga Sudhakar, Kumarasamy Tahir, Muhammad Suleman
author_facet	Srivastava, Shashwat Shet, Sachin P. Priya, S. Shanmuga Sudhakar, Kumarasamy Tahir, Muhammad Suleman
author_sort	Srivastava, Shashwat
title	Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
title_short	Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
title_full	Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
title_fullStr	Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
title_full_unstemmed	Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption
title_sort	molecular simulation of copper based metal-organic framework (cu-mof) for hydrogen adsorption
publisher	Elsevier Ltd
publishDate	2022
url	http://umpir.ump.edu.my/id/eprint/42636/1/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework.pdf http://umpir.ump.edu.my/id/eprint/42636/2/Molecular%20simulation%20of%20copper%20based%20metal-organic%20framework%20%28Cu-MOF%29%20for%20hydrogen%20adsorption_ABS.pdf http://umpir.ump.edu.my/id/eprint/42636/ https://doi.org/10.1016/j.ijhydene.2022.03.089 https://doi.org/10.1016/j.ijhydene.2022.03.089
_version_	1822924694934781952
score	13.232414

Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption

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