Good

1. Porous metal–organic
frameworks for
hydrogen storage
Submitted by-
Gauransh Kanwat
2019CHB1333
Under the Guidance of
Dr. Kishant Kumar

2. Introduction
● Energy crisis and environmental pollution.
● Hydrogen (H2) stands at the forefront among
alternative energy carrier.
● Major obstacle is ability to store and transport
molecular hydrogen
● Metal–organic frameworks (MOFs)
CO2 emissions
H2 adsorption

3. How Hydrogen is Stored
Introduction

4. Cu-BTC (Copper Benzene-1,3,5-tricarboxylate)
● Copper ions (Cu2+) coordinated with benzene-
1,3,5-tricarboxylate ligands (BTC), forming a
three-dimensional porous framework.
● High surface area
● High porosity
● Metal coordination sites
● Hydrogen Adsorption in Cu-BTC
Crystal structure of Cu-BTC.

5. System Initialization
● Temperature =77K
● Pressure- 10-80 bar
● The H-H bond length is fixed at 0.741Å.
● 25000 cycles
Force fields-
Lennard Jones(LJ) Potential-
Lennard-Jones Parameters

6. Results
H2 adsorption in Cu-BTC at 10 bar and 77K

7. H2 adsorption in Cu-BTC at 80 bar and 77K
Results

8. Results
Excess Hydrogen Adsorption vs Pressure

9. Quantum Effects
Feynman Hibbs (FH) effective potential function
Fluid–fluid interaction potential for H2 at 77 K.

10. Conclusion
● Hydrogen (H2) stands at the forefront among alternative energy carrier.
● Cu-BTC (Copper Benzene-1,3,5-tricarboxylate) as a potential MOF to capture
H2.
● Successfully simulated the adsorption of H2 in Cu-BTC using Lennard-Jones
Potential.
● There is increase in adsorption with pressure
● Feynman Hibbs (FH) effective potential function can improve the results

11. References
● Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption,26 April 2022.
https://www.sciencedirect.com/science/article/pii/S0360319922011260
● Grand Canonical Monte Carlo simulations of the hydrogen storage capacities of slit-shaped pores,
nanotubes and torusenes, 15 March 2022.
https://www.sciencedirect.com/science/article/pii/S0360319922004736
● Monte carlo study of hydrogen adsorption by MOF-5 doped with cobalt at ambient temperature and
pressure, 12 October 2020. https://link.springer.com/article/10.1007/s42452-020-03627-9
● Simulation on hydrogen storage properties of metal-organic frameworks Cu-BTC at 77–298 K, 19
October 2017. https://aiche.onlinelibrary.wiley.com/doi/10.1002/aic.16008

12. Thankyou