Electrochemical Activity of the Magnesium Surfaces in Aqueous Electrolytes: A First-principles Investigation

This thesis examines the electrochemical activity of magnesium and its alloys in aqueous electrolytes using the combination of first-principles density functional theory calculations and advanced electrochemical and spectroscopy techniques. Atomistic mechanisms of the aqueous magnesium electrochemical reactions have been developed, providing new insights to understand the origins of magnesium anomalous behaviour and better strategies to control the interfacial reactions. The works in this thesis also illuminate the use of an integrated computational materials engineering (ICME) for designing and developing a new class of magnesium alloys with desirable performances for specific applications, such as durable engineering materials, viable biodegradable materials and functional electrodes for energy storage materials.