Electrochemical Activity of the Magnesium Surfaces in Aqueous Electrolytes: A First-principles Investigation
| Autor: | Yuwono, Jodie |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
FOS: Computer and information sciences
40607 Surface Processes FOS: Materials engineering 30602 Chemical Thermodynamics and Energetics 30701 Quantum Chemistry 20403 Condensed Matter Modelling and Density Functional Theory FOS: Physical sciences 30703 Reaction Kinetics and Dynamics 91299 Materials Engineering not elsewhere classified 80110 Simulation and Modelling FOS: Earth and related environmental sciences 91207 Metals and Alloy Materials Computational Chemistry FOS: Chemical sciences 30601 Catalysis and Mechanisms of Reactions 30307 Theory and Design of Materials Quantum Mechanics 30604 Electrochemistry |
| DOI: | 10.26180/5c660a73383ed |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|