Engineered nanomaterials are a widespread route to chemical innovation, but they are being released into the environment at an ever-increasing rate, and not much is known about their impact on living organisms. We can use density functional theory (DFT) to model surface mediated reactions that take place at the nanoscale, ultimately yielding insights into the processes that take place at the nano-bio interface, such as dissolution and adsorption, that are not necessarily at equilibrium. We focus on the competitive adsorption of anions on complex metal oxide surfaces; specifically, the biologically relevant anions carbonate and phosphate. We can use DFT to probe surface structure to correlate how surface reactivity changes as a function of changes in environment. Processes such as adsorption can transform the surface, ultimately affecting both the reactivity and range of possible surface reactions. The specific nanomaterials we studied are lithium cobalt (II) oxide (LCO) and lithium nickel (II) manganese (IV) cobalt (III) oxide<sub> </sub>(NMC), which are complex metal oxides that are used as cathode materials in lithium ion batteries. We calculate observables such as bond length and vibrational modes to link experimental efforts and suggest new parameters to explore experimental phase spaces that are benign by design.

Competitive adsorption of environmentally relevant anions on lithium ion battery cathode materials

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.