https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Initial competing chemical pathways during floating catalyst chemical vapor deposition carbon nanotube growth https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38045 2 on the Fc decomposition mechanism and show that the dissociation of these species into C2Hx radicals and C atoms provides the key growth agents for the nucleation of carbon chains from Fc-derived species such as cyclopentadienyl rings. Without an additional growth precursor, Fc decomposes via the spontaneous cleavage of Fe-C and C-H bonds, thereby enabling Fe atoms to cluster and form the floating catalyst. On the basis of these simulations, we detail the two competing chemical pathways present during the initial stages of FCCVD: Fe catalyst nanoparticle growth and carbon chain growth. The latter is accelerated in the presence of the additional growth precursors, with the identity of the precursor determining the nature of the balance between these competing pathways.]]> Wed 28 Jul 2021 15:18:57 AEST ]]> Vacancy diffusion barriers in TaON and Ta₃N₅ water-splitting photocatalysts https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36723 Wed 01 Jul 2020 11:00:42 AEST ]]> Polymer solvation in choline chloride deep eutectic solvents modulated by the hydrogen bond donor https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34404 Mon 03 Apr 2023 16:07:20 AEST ]]> Electronic structure and high-temperature thermochemistry of oxygen-deficient BaMO3 (M = Ti - Cu) perovskites https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48659 3 (M = Ti – Cu) perovskites using accurate first-principles calculations. The electronic structure across this series of perovskites varies from a semiconductor/insulator to a ferromagnetic and ultimately metallic character, and this leads to a change in the intrinsic stability of the perovskite lattices of more than 700 kJ mol–1. However, these intrinsic trends are disrupted significantly when explicit thermochemical corrections, relevant to high-temperature applications, are included in reduction free energies. The key factor in this respect is the temperature-dependent entropic contribution, which is distinct for each perovskite. We demonstrate that this is a reflection of the unique instabilities of each perovskite structure at high temperatures.]]> Fri 24 Mar 2023 16:12:09 AEDT ]]> End-to-end speech emotion recognition based on time and frequency information using deep neural networks https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48653 Fri 24 Mar 2023 16:04:46 AEDT ]]>