(7u) Computationally Assisted Discovery of Well-Designed Materials for Applications to Energy, Environment, and Catalysis

The worldâ??s dependence on fossil fuels has led to the need for alternate sources of energy as supplies dwindle, as well as a growing need to remove harmful compounds from the air. Hydrogen energy and lithium-ion batteries are promising candidates for supplanting fossil fuels for automobile applications while novel adsorbents like metal-organic frameworks (MOFs) are promising materials for removing harmful gases. To date, my researches have been concerned with both aspects of the fossil fuel problem in keeping with my interest in achieving better performance on polymer solar cells and understanding catalysis on alkylamine functionalized silica surfaces. Regarding the lithium-ion batteries, my researches are focused on fundamentally understanding the thermodynamics and redox properties of well-designed electrode material candidates which would directly affect the battery capacity. It is emphasized that the redox properties of carbon materials such as quinone derivatives and graphenes can be strongly correlated with their structural and electronic properties. One of the highlighted observations is that the cathodic activity of the quinone derivatives during the discharging process relies strongly on the number of carbonyl groups available for further Li binding. On the other hand, my research focus in the field of the hydrogen energy is on understanding the thermodynamics of metal hydride reactions for hydrogen storage applications. Specifically, the goal is to identify thermodynamically promising metal hydride reactions from a full database of metal hydride mixtures using first-principles calculations. The large-scale screening approach ultimately provides a number of promising single-step or multi-step metal hydride reactions. My researches on MOFs are related to investigating promising MOFs for the selective capture of harmful gases as well as gas separations. Quantum mechanical methods are used to screen and assess functional groups that would be incorporated into MOF ligands to preferentially adsorb harmful gases under humid conditions. In the last research topic, my molecular dynamics simulation approach is employed to understand the aldol condensation between acetone and 4-nitrobenzaldehyde on alkylamine-functionalized silica surfaces. In conclusion, my research goal is to contribute to the community for the transition to environmentally friendly ecosystems.

Inspired by my research experience in the field of the lithium-ion battery, my future research interests are aimed at the development of methodologies for systematically designing promising electrode materials with the high redox properties as well as the high energy and power densities. A new protocol of designing hypothetical electrode materials followed by the large-scale screening approach will be employed to expedite the material-search process. The newly designed materials are expected to provide exceptional performance in four aspects: (1) structural stability, (2) desired redox property, (3) high charge capacity, and (4) high ionic diffusivity. I believe that this research will significantly contribute to the battery community for discovering completely new electrode materials.

Teaching Interests:

I describe the topics I would like to share with my students in a future position. First, my education on quantum chemistry and molecular simulation makes it possible for me to teach an introduction to theoretical calculations and simulations. I am highly interested in sharing and discussing a number of thermodynamic and kinetic problems, which should sometimes be solved using density functional theory calculations. Second, based on my experience in gas adsorption experiments on porous materials, I would like to teach topics related to an introduction to adsorption and specific techniques for measuring adsorption isotherms at the thermodynamic equilibrium state. Third, the topics arising from my research background, namely energy materials and science, alternative energies, hydrogen storage technology, metal hydride thermodynamics, lithium-ion battery technology, adsorption thermodynamics on porous materials, carbon capture and storage, solar cell technology, and metal-organic frameworks provide interesting material to teach on both undergraduate and graduate levels. In addition, the basic knowledge I gained as an undergraduate student on general chemistry, physical chemistry, thermodynamics, fluid mechanics, heat transfer, mass transfer, differential equations, numerical analysis, and transport phenomena would prove helpful for teaching basic undergraduate classes.