Honors College Senior Thesis Presentations
Alternate fuel source: Magnesium hydride solids doped with titanium atoms
Academic Level at Time of Presentation
Senior
Major
Chemistry
2nd Student Major
Mathematics
List all Project Mentors & Advisor(s)
Jonathan Lyon
Presentation Format
Oral Presentation
Abstract/Description
Fossil fuels are a resource that are used everyday as an energy source. A large problem with these fuels is that they are a major contributor to global warming on our planet. In order to decrease our reliance on fossil fuels, new energy sources are being considered, including hydrogen as an environmentally clean fuel. This project theoretically explores the structure and properties of magnesium hydride clusters doped with titanium atoms as possible solid metal hydride storage materials. Specifically, Mg2TiHn and Mg3TiHn (n = 1-25) clusters are considered here. The ABCluster global optimization program coupled with the Gaussian 16 package are utilized to locate ground state cluster structures with the B3PW91 density functional theory method. Internal bonding in the clusters is further explored with Natural Bond Order analysis. Here, we will present the located structures, compare their energetics and bonding characteristics, and discuss the hydrogen saturation limit and its relationship with cluster size.
Spring Scholars Week 2025
Honors College Senior Thesis Presentations
Alternate fuel source: Magnesium hydride solids doped with titanium atoms
Fossil fuels are a resource that are used everyday as an energy source. A large problem with these fuels is that they are a major contributor to global warming on our planet. In order to decrease our reliance on fossil fuels, new energy sources are being considered, including hydrogen as an environmentally clean fuel. This project theoretically explores the structure and properties of magnesium hydride clusters doped with titanium atoms as possible solid metal hydride storage materials. Specifically, Mg2TiHn and Mg3TiHn (n = 1-25) clusters are considered here. The ABCluster global optimization program coupled with the Gaussian 16 package are utilized to locate ground state cluster structures with the B3PW91 density functional theory method. Internal bonding in the clusters is further explored with Natural Bond Order analysis. Here, we will present the located structures, compare their energetics and bonding characteristics, and discuss the hydrogen saturation limit and its relationship with cluster size.
