Dr. Joe Bennett
UNIVERSITY OF MARYLAND BALTIMORE COUNTY
Department of Chemistry/Biochemistry
November 6, 2020
“Atomistic Insights into Safer Water, Cleaner Energy, and New Materials from Density Functional Theory”
Key to improving human health, enabling cleaner energy, and maintaining our environment is understanding how changes in the chemical composition and surroundings of a material can impact measurable properties. Our approach is to integrate concepts from inorganic and physical chemistry into a research framework that couples crystallographic database mining and first-principles density functional theory (DFT). DFT is a great tool for this purpose because it is a robust and inexpensive computational method that yields detailed molecular level information about the interplay between atomic composition, ionic radii, oxidation and spin state, coordination environment, and the intramolecular interactions that make materials unique and potentially useful. Here we will show how this approach has afforded the discovery of new functional materials for solar energy conversion and subsequent storage, can be used to explore the thermodynamics of Pb release from the minerals in our water lines, can develop greener synthetic routes to new 2D materials, and finally how we can apply our techniques to the field of conservation.