Sigma Xi Poster Competition
Structures and properties of MgTiHn and MgVHn (n = 1-20) clusters as potential hydrogen storage materials
Academic Level at Time of Presentation
Senior
Major
Chemistry and Criminal Justice
List all Project Mentors & Advisor(s)
Dr. Jonathan T. Lyon
Presentation Format
Poster Presentation
Abstract/Description
Magnesium hydride solids doped with transition metals have garnered attention as prospective hydrogen storage materials for green energy and a hydrogen economy. In this study, MgTiHn and MgVHn (n=1-20) clusters were investigated to determine the precise cluster structures, as well as the saturation limit and size at which hydrogen dissociation occurs from each cluster system. First, we used global optimization procedures to unbiasedly locate candidate structures for each cluster size. Low energy structural isomers were then further optimized with stringent convergence criteria using the B3PW91 density functional theory method. To future explore internal cluster bonding, the frontier molecular orbitals were generated, and Natural Bond Orbital analysis was performed for each ground state structure. Relative energies were calculated to provide insights into the stability of each atomic cluster. Additional important results presented here include the hydrogen saturation limit size and a discussion on the role of the different dopant metals in MgMHn (M=Sc, Ti, and V) atomic clusters.
Spring Scholars Week 2024 Event
Sigma Xi Poster Competition
Structures and properties of MgTiHn and MgVHn (n = 1-20) clusters as potential hydrogen storage materials
Magnesium hydride solids doped with transition metals have garnered attention as prospective hydrogen storage materials for green energy and a hydrogen economy. In this study, MgTiHn and MgVHn (n=1-20) clusters were investigated to determine the precise cluster structures, as well as the saturation limit and size at which hydrogen dissociation occurs from each cluster system. First, we used global optimization procedures to unbiasedly locate candidate structures for each cluster size. Low energy structural isomers were then further optimized with stringent convergence criteria using the B3PW91 density functional theory method. To future explore internal cluster bonding, the frontier molecular orbitals were generated, and Natural Bond Orbital analysis was performed for each ground state structure. Relative energies were calculated to provide insights into the stability of each atomic cluster. Additional important results presented here include the hydrogen saturation limit size and a discussion on the role of the different dopant metals in MgMHn (M=Sc, Ti, and V) atomic clusters.