Date on Honors Thesis

Spring 5-9-2025

Major

Chemistry/Mathematics

Examining Committee Member

Dr. Jonathan T. Lyon, Advisor

Examining Committee Member

Dr. Daniel Johnson, Committee Member

Examining Committee Member

Dr. Rachel J. Allenbaugh, Committee Member

Abstract/Description

Fossil fuels are a resource that is used in everyday life. A major problem with the reliance on fossil fuels lies in their major contributor to global warming. When fossil fuels are burned, they release greenhouse gases into the atmosphere and warm the Earth. In order to decrease the amount of greenhouse gases being emitted new fuel sources are being considered, and a leading candidate is hydrogen. This project looks at magnesium hydride clusters doped with a titanium atom. Specifically, the Mg2TiHn (n =1-25) and Mg3TiHn (n =1-25) clusters are considered. The candidate isomers for each clusters size are found using the ABCluster global optimization procedure. Each possible isomer is then optimized at the B3PW91/6-311++G(d,p) level of theory and the zero-point energies are compared. For each ground state structure, natural bonding analysis is performed. It is determined that the hydrogen saturation limit for the clusters explored here occur at Mg2TiH8 and Mg3TiH9, with 7.7% and 7.0% hydrogen by mass, respectively.

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