Presenter: Jaxon George
Authors: Jaxon George
Faculty Advisor: Diana Reese
Institution: Dixie State University
Hydrogen storage has become increasing popularized, sparked by the recent global interest in clean, renewable energy and its broader applications in chemistry. This molecule, an amino-borane complex (C2H4BNH3), possesses a significant difference in electronegativity between the boron and nitrogen atoms, resulting in the presence of a slightly acidic and hydridic hydrogen that constitutes a potential for hydrogen storage applications. The cost of highly-accurate wavefunction-based calculations place molecular dynamic simulations out of the realm of tractability. Wavefunction-based methodologies were used to evaluate the potential energy landscape for this molecule—with careful attention given to possible H-H interactions—and the results were compared to analogous calculations completed using Density Functional Theory. The most accurate density functional (M06-2X) was utilized to perform room temperatureab initiomolecular dynamics simulations. Resulting simulations were analyzed to understand how specific motions can impact the propensity for hydrogen storage.