(3af) Combining Computation and Experiment to Uncover Environment Friendly Solutions to Energy Problems

The world’s dependence on fossil fuels has lead to the need for alternate sources of energy as supplies dwindle, as well as a growing need to remove harmful compounds from the air. Solar energy and hydrogen energy are promising candidates for supplanting fossil fuels while novel adsorbents like metal-organic frameworks (MOFs) are promising materials for removing harmful gases. To date, my research has been concerned with both aspects of the fossil fuel problem. Specifically, my M.S. and Ph.D studies were concerned with solar energy and hydrogen energy. In order for solar cells to be a feasible alternative to fossil fuels, they need to have a competitive power conversion efficiency.  By adding partially sulfonated ionomer to the active layer of the solar cell, my research led to an increase in power conversion efficiency. Regarding hydrogen energy, my research was focused on understanding the thermodynamics of metal hydride reactions for hydrogen storage applications. Specifically, the goal was to screen thermodynamically promising metal hydride reactions from a full database of metal hydride mixtures using first-principles calculations. The large-scale screening ultimately provided a number of promising single-step or multi-step metal hydride reactions. Currently, my postdoctoral research is investigating MOFs for the removal and separation of harmful gases. I have used computational methods to screen and assess functional groups that could be incorporated into MOF ligands to preferentially adsorb harmful gases under humid conditions. In addition, I am also assessing new methods for characterization of MOFs, as well as assessing MOFs for various gas separations. Inspired by my research background, my future research will be focused on producing energy sources, such as methane or methanol, through carbon dioxide reduction on nanosized clusters or other shapes of metals and metal-based compounds. The nanoscale particles will have different chemical properties from bulk-based surfaces, and thus understanding the effect of the particle size, shape, and type on the carbon dioxide reduction would be an interesting topic for environment-friendly energy applications. Specifically, I have a plan to examine the changes in the mechanisms and activation barriers of the carbon dioxide reduction, increasing the particle size or changing the particle shape and the type of metals.