(7gc) Atomistic Modeling of Energy Storage Materials

The lithium-ion (Li-ion) battery has revolutionized the consumer electronics industry in the past two decades, achieving moderate battery lifetimes and higher energy storage densities. However, we have begun to reach the limits to improvements in Li-ion batteries. Further, in order to reach the energy demands posed by the transportation industry, batteries that possess energy densities much larger than current state-of-the-art Li-ion technologies are highly desirable. This research investigates two ‘beyond Li-ion’ battery technologies that boast theoretical energy densities more than five times larger than Li-ion batteries: batteries employing (i) metallic Mg anodes and (ii) metallic Li anodes. We used density functional theory to probe atomistic interactions on each of these metallic surfaces. For the metallic Mg anode, we identified likely reactions between the anode surface and the battery solvent. The composition of the model Mg anode surface was modified to mimic realistic electrode surfaces. We found that solvent decomposition products and reaction energies were highly dependent on the model anode surface composition, with the pristine Mg anode displaying a greater tendency for solvent decomposition. For the metallic Li anode, I will show our recent efforts to model the interface between Li and its native oxide. These studies provide a more complete picture of the atomic-scale factors governing the successful implementation of metallic anodes for beyond Li-ion batteries.

Research Interests:

I am broadly interested in modeling processes/phenomena related to energy storage materials. Some specific examples from my research background and interests include:

• Analyzing interfacial effects on electrochemical phenomena
• Multi-scale modeling of electrochemical processes
• Predicting energy storage capacities of current and new materials
• Applying machine learning to the discovery of new materials
• Employing sampling algorithms to reveal complex reaction pathways

Teaching Interests:

I am interested in teaching all types of courses including introductory, core, and elective courses. However, based on my interests and expertise I would be best-suited to teach Calculus I, II, and III, General Physics I and II, Engineering Thermodynamics, Chemical Reaction Engineering, Scientific Computing, and Battery Fundamentals.