Ab initio Theory in Complex Materials and Surfaces: Prediction and Design of Functional Structures. Using state-of-the-art first-principles theory, this project involves the study of complex materials and surfaces which are central to areas of high technological interest, namely, high temperature ferromagnetic semiconductor materials for spintronics, nitride-based structures for optoelectronic devices, nanocomposites for protective coatings, as well as heterogeneous oxidation catalysis. It wil ....Ab initio Theory in Complex Materials and Surfaces: Prediction and Design of Functional Structures. Using state-of-the-art first-principles theory, this project involves the study of complex materials and surfaces which are central to areas of high technological interest, namely, high temperature ferromagnetic semiconductor materials for spintronics, nitride-based structures for optoelectronic devices, nanocomposites for protective coatings, as well as heterogeneous oxidation catalysis. It will provide fundamental knowledge and understanding on the atomic level, and will facilitate the design and development of functional materials and surfaces of relevance to industry.Read moreRead less
First Principles Catalyst Design Towards an Environmentally Clean and Energy Efficient Future. This Proposal will explore through first-principles calculations novel catalytic materials critical for the advancement of hydrogen production and fuel-cell performance, as a viable clean energy source. Theory and computation in forefront sciences plays a crucial role not only in understanding and guiding experiment, but in prediciting new (potential) structures and processes. This project will involv ....First Principles Catalyst Design Towards an Environmentally Clean and Energy Efficient Future. This Proposal will explore through first-principles calculations novel catalytic materials critical for the advancement of hydrogen production and fuel-cell performance, as a viable clean energy source. Theory and computation in forefront sciences plays a crucial role not only in understanding and guiding experiment, but in prediciting new (potential) structures and processes. This project will involve collaboration with leading international experts, thus enhancing Australias knowledge base and research capacity. This work will raise the profile of Australian-lead research, and afford a deeper integration into global reseach programs.Read moreRead less