Modelling and investigation of new one dimensional porous materials for various applications
With the development of technology in materials science, nanomaterials have emerged as a distinct class, showcasing unique properties at the nanoscale compared to bulk materials. Among these, one-dimensional tubular structures, exemplified by carbon nanotubes, exhibit fascinating and adjustable properties dictated by structural parameters. In parallel, metal-organic frameworks are a tunable material class with diverse applications. By simply relying on reticular chemistry, trillions of hypothetical MOFs can be generated, necessitating a screening process for practical applications. In this work with the goal to discover and investigate new one-dimensional porous materials, advanced ab initio techniques are employed, involving the rolling of a graphene-like structure and the customization of metal-covalent frameworks with one-dimensional topology. The results demonstrate promising properties, particularly in the realms of optoelectronics, thermoelectric performance and hydrogen storage capabilities. These findings hold potential applicability for machine learning models with the goal to predict the properties of novel structures in these specific domains.
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- In Collections
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Electronic Theses & Dissertations
- Copyright Status
- In Copyright
- Material Type
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Theses
- Authors
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Nascimento Santos, Lucas
- Thesis Advisors
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Mendoza, Jose
- Committee Members
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Eisenlohr, Philip
Zevalkink, Alexandra
- Date Published
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2024
- Program of Study
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Materials Science and Engineering - Master of Science
- Degree Level
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Masters
- Language
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English
- Pages
- 74 pages
- Embargo End Date
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April 18th, 2026
- Permalink
- https://doi.org/doi:10.25335/fcs5-nb15
This item is not available to view or download until April 18th, 2026. To request a copy, contact ill@lib.msu.edu.