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

用于研究先进的多组分材料和当前技术感兴趣的表面的量子力学第一原理计算将产生重要的结果以及关键机制的基本知识，这将有助于设计和定制新的催化和热电材料。该项目与指定的优先领域--建设和改造澳大利亚工业的前沿技术--直接相关。它将涉及与国际顶尖专家的合作，从而加强澳大利亚的知识库和研究能力。通过向学生和博士后传递和传播尖端知识和技能，这显然有立竿见影的好处。

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.