Cluster modelling of MOF-5 and its application on gas storage

Authors

  • Roshni Sharma Department of Physics, Prithvi Narayan Campus, Tribhuvan University, Pokhara, Nepal
  • Sristi Gurung Physics Research Initiatives (PRI), Pokhara, Nepal
  • Kapil Adhikari Gandaki University, Nepal

DOI:

https://doi.org/10.3126/hp.v10i1.55274

Abstract

MOF-5 exhibits unique characteristics for applications in gas storage particularly in the field of hydrogen storage. MOF-5 is a porous crystalline cubic structure formed by connecting a Zn4O inorganic moiety to benzene-1, 4-dicarboxylate (BDC), a bidentate ligand where, the Zn4O-cluster represents the central part of the structure. It can be an alternative to high pressure tanks and multistage compressor used in hydrogen storage. Using the cluster modelling approach, a thorough investigation of MOF-5 is provided. A density functional theory calculation was performed to examine the hydrogen storage potential in MOF-5. The geometry optimizations were carried out using the B3LYP functional together with the LanL2DZ/6-31G basis set. It is observed that the adsorption of hydrogen in MOF-5 cluster is physisorption and the hydrogen molecule is held in the core with the binding energy in the range 26-27 meV.

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Published

2023-06-01

How to Cite

Sharma, R., Gurung, S., & Adhikari, K. (2023). Cluster modelling of MOF-5 and its application on gas storage. Himalayan Physics, 10(1), 25–32. https://doi.org/10.3126/hp.v10i1.55274

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Section

Research Articles