2021 Virtual Undergraduate Research Symposium

2021 Virtual Undergraduate Research Symposium

Hydrogen Storage and Delivery in Porous Frameworks

Hydrogen Storage and Delivery in Porous Frameworks

PROJECT NUMBER: 24 | AUTHOR: Rachel Lively​, Chemical and Biological Engineering

MENTOR: Mike McGuirk, Chemistry

ABSTRACT

Hydrogen is a promising alternative to greenhouse gas emitting fuel sources. However, the available technology for storing and delivering hydrogen poses challenges due to the energy requirements and cost of compression needed to achieve usable densities. For this reason, nanoporous Metal Organic Frameworks (MOFs), which are composed of a metal node and an organic linker unit connected in crystalline lattice, are being investigated as a means of material based storage. One subfamily of MOFs are known as Zeolitic Imidazolate Frameworks (ZIFs), which is the focal point of our research. For this specific project, we focused on ZIF-7, which is made up of zinc metal clusters and benzimidazole linkers. Through previous group explorations, this ZIF has shown great efficiency in storing and delivering small molecules such as hydrogen. Through computational chemistry, I have spent this year exploring how ligand modifications affect adsorption, including synthesizing new interactions of the framework, exploring interactions with various small molecules, and examining electronic effects of the interactions.

PRESENTATION

AUTHOR BIOGRAPHY

Rachel Lively is a junior studying chemical engineering with a minor in energy. This is her second year conducting research in the chemistry department with Professor Mike McGuirk, specifically on the Hydrogen Delivery in Porous Framework project. After graduation, she hopes to continue researching alternative fuel sources, as well as renewable energy resources.

3 Comments

  1. Great presentation, Rachel! I really like your models and visuals.

  2. Great work! Very nice visuals, they really help convey the computational complexity of your work. It would have been nice to also have a sentence or two to mention what we were looking at, but it was still very clear to follow with your good pace of presentation.

    Given the complexity that is required to get a good simulation, are there any considerations for different functionals or a different level of theory?

  3. Hi Rachel, great presentation. It was very easy to follow along with. When you decided to simplify your model since the other one was too computationally time intensive, how did you determine what can be taken out when simplifying it?

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