Study of Phase Transition Kinetics in Potassium-intercalated Manganese Dioxide
Zorikto Erdyneev
Department of Chemistry & Biochemistry
Faculty Supervisor: Nicole Adelstein
Manganese dioxide (MnO2) is a promising material for energy storage and conversion technologies, such as batteries, supercapacitors and catalysis. However, its applications are hindered by uncontrolled phase transitions to phases with undesirable properties during operation and synthesis. This project aims to advance the understanding of the kinetic mechanisms underlying the polymorphic MnO2 phase transitions, with a particular focus on the role of intercalated potassium ions (K).
We employ atomic-scale quantum simulations using the Vienna Ab Initio Package (VASP) to train Machine Learning Force Fields (MLFF) and simulate phase transitions at the atomic scale.