Muhdi, Krisna Dwipa (2025) Quantum mechanics approach for metal organic framworks deformation effect on carbon capture performance: a density functional theory study / Krisna Dwipa Muhdi</p>. Diploma thesis, Universitas Negeri Malang.
Full text not available from this repository.Abstract
p Increasing carbon dioxide (CO ) emissions from fossil fuel combustion demand the development of effective and efficient carbon capture technologies. Metal-Organic Frameworks (MOFs) are excellent candidates as adsorbent materials because they have uniform pores specific surface area and can modified according to purpose. However performance of MOFs may decrease due to structural deformation during adsorption-desorption process especially under extreme conditions. This study uses a quantum mechanical approach namely Density Functional Theory (DFT) to analyze effect of deformation specifically hMOF-13 on its performance in CO adsorption. Through modeling the atomic structure of hMOF-13 an understanding of the quantum interactions between atoms changes in position of atoms and cells due to deformation is obtained. Simulation results show that mechanical deformation of hMOF-13 decreases CO adsorption performance through pore narrowing and electrostatic charge redistribution. In addition excessive deformation can trigger structural failures that reduce regeneration cycles and lower carbon capture efficiency. Insights from this study can guide the subsequent development of MOFs with enhanced mechanical resistance contributing to the optimization of industrial-scale carbon capture processes. By improving the structural stability of MOFs industries can achieve higher adsorption efficiency longer material life and reduced operational costs making carbon capture technology more feasible and sustainable. /p
| Item Type: | Thesis (Diploma) |
|---|---|
| Divisions: | Fakultas Teknik (FT) > Departemen Teknik Mesin (TM) > S1 Teknik Mesin |
| Depositing User: | library UM |
| Date Deposited: | 09 Jul 2025 04:29 |
| Last Modified: | 09 Sep 2025 03:00 |
| URI: | http://repository.um.ac.id/id/eprint/398903 |
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