First-Principles Engineering of Advanced Multicomponent Materials for Clean, Energy Efficient Thermoelectric and Catalytic Technologies

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The quantum mechanical, first-principles calculations for studying advanced multicomponent materials and surfaces of high current technological interest will produce significant results as well as fundamental knowledge of key mechanisms that will aid in the design and tailoring of new catalytic and thermoelectric materials. The project is directly relevant to the designated priority area - Frontier Technologies for Building and Transforming Australian Industries. It will involve collaboration with leading international experts, thus enhancing Australia's knowledge base and research capacity. This clearly has immediate benefits through the transfer and propagation of cutting-edge knowledge and skills to students and post-docs.