Titanium doped magnesium clusters for hydrogen storage

Project Abstract

Hydrogen is frequently considered as a potential renewable energy source to replace fossil fuels. An issue with this, however, is the difficulty in storing bulk gas without the use of extremely high pressures or cryogenic temperatures. Creating metal hydrides as a solid-state hydrogen storage material has shown promise for storing hydrogen, with magnesium hydrides in particular being favorable. Doping this material with metal atoms becomes necessary to improve the hydrogen sorption kinetics in the bulk. Here, multiple structural isomers of small MgnTim clusters were first located theoretically using unbiased global optimization techniques. Once candidate isomers were obtained, we further stringently optimized each structure using the B3PW91 density functional theory method with the 6-311+G(d) all electron basis set for all atoms. These calculations were performed using the EXPANSE high performance computing cluster housed at the San Diego Supercomputing Center. For each determined ground state cluster, electronic properties were further explored and will be presented. Comparing the energy of each ground state cluster as a function of cluster size using different models provides information on cluster stability and identifies cluster sizes with enhanced stability. Preliminary results exploring the reactivity and preferred binding sites of hydrogen on the most stable clusters will be presented. This work builds upon our previous investigation containing only a single magnesium atom in the titanium doped magnesium hydride cluster.

Conference Name

Southeast Regional Meeting of the American Chemical Society

Funding Type

Travel Grant

Academic College

Jesse D. Jones College of Science, Engineering and Technology

Area/Major/Minor

Biology Pre-Medicine/Chemistry

Degree

Bachelor's Degree in Biology

Classification

Senior

Name

Jonathan T Lyon

Academic College

Jesse D. Jones College of Science, Engineering and Technology

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