Non-precious fuel cell cathode catalysts from carbon-based nanohybrids: a computational to experimental quest. This joint computational-experimental project will address significant problems including high cost, limited availability and poor performance in traditional platinum-based fuel cell technology. The outcomes are expected to help address global energy problems through the development of inexpensive fuel cell catalysts based on carbon nanohybrids.
Exploring electronic functionality in low-dimensional carbon and boron-nitride nanomaterials via advanced theoretical modelling. This project will spawn innovative carbon/boron nitride materials for next-generation electronics devices by devising new strategies to manipulate and control electronic structure as well as charge/spin transport properties. Outcomes will include technological breakthroughs leading to truly smaller, faster and smarter electronics materials.
Discovery Early Career Researcher Award - Grant ID: DE190100876
Funder
Australian Research Council
Funding Amount
$390,000.00
Summary
Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving ....Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.Read moreRead less
Accelerated Molecular Simulations for Selective Carbon Nanotube Growth. Carbon nanotubes have remarkable electronic and optical properties that are determined precisely by their atomic structure, or ‘chirality’. Development of future carbon nanotube-based technologies is currently prevented by our inability to synthesise particular carbon nanotubes selectively, and this is because the factors that enable selective synthesis remain unknown. This project will develop and use accelerated molecular ....Accelerated Molecular Simulations for Selective Carbon Nanotube Growth. Carbon nanotubes have remarkable electronic and optical properties that are determined precisely by their atomic structure, or ‘chirality’. Development of future carbon nanotube-based technologies is currently prevented by our inability to synthesise particular carbon nanotubes selectively, and this is because the factors that enable selective synthesis remain unknown. This project will develop and use accelerated molecular simulations to determine the factors that enable selective synthesis of particular carbon nanotubes. These simulations will enable targeted carbon nanotube growth, and in doing so will pave the way for the future development of carbon nanotube-based technologies.Read moreRead less