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Discovery and design of novel catalysts from computational chemistry

The discovery and design of novel materials as efficient catalysts are critical for the development of innovative clean energy and environmental technology. For example, hydrogen production involves hydrogen evolution and oxygen evolution reactions - oxygen reduction/evolution reactions are important in fuel cell and air battery technology, carbon dioxide reduction is related to the mitigation of carbon emission, and nitrogen fixation is linked to the fertiliser production process.In principle, the catalytic properties of a material are completely determined by its electronic …

Study level
PhD, Master of Philosophy, Honours, Vacation research experience scheme
Faculty
Science and Engineering Faculty
School
School of Chemistry and Physics
Research centre(s)
Centre for Materials Science
Centre for Clean Energy Technologies and Practices

Materials discovery and design from quantum mechanics-based computational approaches

Understanding novel physics in nanoscale materials is critical for the development of modern electronics technology.However, such delicate materials are difficult to manipulate and characterize experimentally because of their tiny size. This raises the conundrum of how to proceed forward quickly with exploration and subsequently design of properties.In principle, materials properties are determined by the electronic structure. Quantum mechanics based computational approaches are able to address fundamental electronic, optical and magnetic properties in such materials.This provides a powerful complement to the …

Study level
PhD, Master of Philosophy, Honours
Faculty
Science and Engineering Faculty
School
School of Chemistry and Physics
Research centre(s)
Centre for Materials Science

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