https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35518 Wed 24 May 2023 12:29:33 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36686 61 -butyric acid methyl ester, P3HT:[6,6]-phenyl-C₇₁ -butyric acid methyl ester, and P3HT:indene-C₆₀ bisadduct. We show that the relative contribution of light harvesting and photocurrent generation by the fullerene component is greater than that previously considered and can rise to as high as 30% of the total photocurrent generated by the binary blend system.]]> Wed 24 Jun 2020 10:04:42 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27720 Wed 24 Jul 2019 13:37:19 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42538 Wed 24 Aug 2022 16:04:24 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7589 Wed 22 Mar 2023 16:41:40 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:32244 Wed 16 May 2018 11:22:22 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14672 Wed 11 Apr 2018 16:24:54 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21303 , ₄]TFSI with Au(111) using cyclic voltammetry and atomic force microscopy (AFM). Raman spectroscopy was used to understand the Li⁺ ion coordination with the TFSI– ion and showed that with increase in LiTFSI concentration in[Py₁_, ₄]TFSI, the Li+ ion solvation structure significantly changes. Correspondingly, the force–distance profile in AFM revealed that at lower concentrations of LiTFSI (0.1 M) a multilayered structure is obtained. On increasing the concentration of LiTFSI (0.5 and 1 M), a significant decrease in the number of interfacial layers was observed. With change in the potential, the interfacial layers were found to vary with an increase in the force required to rupture the layers. The present study clearly shows that Li⁺ ions vary the ionic liquid/Au(111) interface and could provide insight into the interfacial processes in ionic liquid based lithium batteries.]]> Wed 11 Apr 2018 15:26:43 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11879 Wed 11 Apr 2018 12:33:20 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:15738 Wed 11 Apr 2018 12:12:57 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40216 Wed 06 Jul 2022 16:33:36 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34439 Wed 04 Sep 2019 09:55:33 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47177 Tue 21 Mar 2023 18:09:43 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37110 R surface. Although very little difference was observed in the molecular orientation of the two enantiomers as observed with near-edge X-ray absorption fine structure, a large variation in the sulfur bond scission energy was measured using a high-resolution X-ray photoelectron spectroscopy thermal annealing sequence. As a result of this scission process, enantiomers of cysteine molecules completely dissociate into alaninate at temperatures separated by as much as 16 K or 0.06 eV which is one of the largest stereo effects observed on chiral metal surfaces.]]> Tue 18 Aug 2020 13:18:42 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34122 Tue 12 Feb 2019 13:11:58 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48658 Tue 06 Feb 2024 15:26:51 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41200 Thu 28 Jul 2022 11:19:36 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36705 2O₂ and NH₃ precursors lead to the nucleation and growth of BN nanostructures in the presence of a boron nanoparticle. The formation of BN rings is mediated by the boron nanoparticle and is promoted by the formation of H₂O. Gas-phase H₂ is also produced during this process; however, we demonstrate that H₂ and H₂O formation serves two distinctly different roles during BN nucleation. H₂ formation promotes the clustering of B_xO_x species to form catalytic B nanoparticles; H2O formation promotes BN bond formation and ultimately BN ring condensation, both in the gas phase and at the nanoparticle surface. Thermal annealing of amorphous BN networks formed via this reaction undergo defect healing over significant simulation times (∼20 ns) to afford tube-like BN nanostructures.]]> Thu 25 Jun 2020 15:00:41 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47189 Thu 18 May 2023 14:48:16 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43345 Thu 15 Sep 2022 15:18:43 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37767 2O as oxidant. Spectroscopic and solid characterization tools including H₂-TPR, in situ IR, N₂ gas adsorption, CO chemisorption, and TGA-MS were used in the investigation. Ammonia adsorption data suggested that among the studied zeolites, H-FER zeolite contained the highest concentration of framework Al atoms, which are essential for the formation of active extra-framework Fe species. The oxidation state and redox active species of Fe-ZSM-5, Fe-Beta, and Fe-FER catalysts were studied by H₂-TPR, which disclosed the presence of a unique reduction peak (originating from N₂O pretreatment) centered at approximately 235 °C over the samples. The hydrogen consumption peak was more prominent over Fe-FER than other catalysts, demonstrating that the Fe-FER catalyst contained more active sites for N₂O conversion in comparison to Fe-Beta and Fe-ZSM-5 catalysts. For IR spectra of NO adsorbed on the Fe zeolites, a band at 1874 cm^–1 with a shoulder at 1894 cm^–1 was observed over the three catalysts, suggesting the presence of extra-framework Fe clusters in ion exchange positions. We demonstrated these clusters are acting as active sites for the oxidation of methane with N₂O. Bands of methoxy groups were observed in FTIR profiles of CH4 and N₂O adsorbed on Fe-FER, Fe-ZSM-5, and Fe-Beta catalysts at 350 °C. Over Fe-FER, the concentration of silanol-bonded methoxy groups accounted for over 95% of all methoxy groups under all the reaction conditions studied. In comparison, for the Fe-ZSM-5 and Fe-Beta catalysts, the proportion was less than 80%. The catalytic activity studies showed that Fe-FER was the most active catalyst based on methane and N₂O conversion, and displayed the highest selectivity to C₁-oxygenates and dimethyl ether formation, while Fe-ZSM-5 obtained the highest selectivity to ethylene among the three catalysts. Fe-ZSM-5 was found to deactivate significantly due to coke formation.]]> Thu 15 Apr 2021 10:03:06 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39269 Thu 02 Jun 2022 14:37:31 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8226 Sat 24 Mar 2018 10:47:28 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8152 Sat 24 Mar 2018 08:36:07 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14394 Sat 24 Mar 2018 08:24:56 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:13705 1,4]FAP) and 1-ethyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate ([EMIm]FAP) at the polarized Au(111) electrode interface is probed using Atomic Force Microscopy force measurements. The force-separation profiles suggest a multilayered morphology is present at the electrified Au(111)−IL interface, with more near surface layers detected at higher potentials. At the (slightly negative) open circuit potential, multiple ion layers are present, and the innermost layer, in contact with the Au(111) surface, is enriched in the cation due to electrostatic adsorption. Upon applying negative electrode potentials (−1.0 V, −2.0 V), stronger IL near surface structure is detected: both the number of ion layers and the force required to rupture these layers increases. Positive electrode potentials (+1.0 V, +2.0 V) also enhance IL near surface structure, but not as much as negative potentials, because surface-adsorbed anions are less effective at templating structure in subsequent layers than cations. This interfacial structure is not consistent with a double layer in the Stern−Gouy−Chapman sense, as there is no diffuse layer. The structure is consistent with a capicitative double-layer model, with a very small separation distance between the planes of charge.]]> Sat 24 Mar 2018 08:19:54 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10420 Sat 24 Mar 2018 08:12:38 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10424 Sat 24 Mar 2018 08:12:37 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20834 Sat 24 Mar 2018 08:05:55 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19018 Sat 24 Mar 2018 08:05:14 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17550 Sat 24 Mar 2018 08:03:52 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18604 Sat 24 Mar 2018 08:01:03 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20077 Sat 24 Mar 2018 08:00:11 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20268 Sat 24 Mar 2018 07:59:54 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17931 Sat 24 Mar 2018 07:56:36 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:20591 Sat 24 Mar 2018 07:55:31 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21118 Sat 24 Mar 2018 07:54:00 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19411 Sat 24 Mar 2018 07:52:06 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27923 Sat 24 Mar 2018 07:36:08 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26340 meso groups have been studied with UV-vis, resonance Raman, emission spectroscopies, and density functional theory (DFT) calculations. Dye-sensitized solar cells (DSSCs) of these materials have also been fabricated and their performance parameters measured. DFT calculations show perturbation of frontier molecular orbitals, and redox-active substituents cause greater perturbation than nonredox active substituents. All substituents cause a broadening of the B band, as is common for substituted porphyrins. TD-DFT calculations and resonance Raman spectroscopy suggest the donor and acceptor substituents play a small role in transitions of the B band. The meso donor substituent is electronically isolated and does not significantly perturb the molecular orbitals (MOs), while the meso cyanoacrylic acid TiO₂ binding group has a much larger effect on the e_g MO in particular. However, in the oxidized porphyrin species, the hole is located on the meso substituent, localizing it away from the semiconductor surface, which should reduce recombination and also improve performance. They show modest efficiency when incorporated into solar cells; however, the pattern of behavior is consistent with localization of charge at the meso unit.]]> Sat 24 Mar 2018 07:35:57 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26701 Sat 24 Mar 2018 07:26:24 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26696 Sat 24 Mar 2018 07:26:23 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:25843 Sat 24 Mar 2018 07:25:57 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27787 Sat 24 Mar 2018 07:23:24 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:22267 R surface. Very little enantioselectivity was observed in the HR-XPS thermal desorption; however, there was a large difference in the dissociation products left on the surface between the two enantiomers. NEXAFS spectroscopy also exhibited only minor differences in the molecular adsorption of the two enantiomer layers; however, low-energy electron diffraction (LEED) images revealed significant differences in the structure of the adsorbed layers. d-alanine forms a p(2 × 3) overlayer while l-alanine forms a combination of p(1 × 2) overlayer and faceted steps oriented in the [−110] direction. Intermolecular bonding and steric effects play a significant role in these stereoselective differences by maximizing the hydrogen bonding between the molecules. This study clearly shows that single chiral tests are not adequate to ascertain the true enantioselective properties of the given system.]]> Sat 24 Mar 2018 07:17:41 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24806 Sat 24 Mar 2018 07:15:14 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:23699 Sat 24 Mar 2018 07:13:26 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52933 Mon 29 Jan 2024 18:32:58 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36404 iC₈)₂PO₂) diluted in octane lubricated as effectively as pure IL. However, until now the structure and composition of the lubricating adsorbed layer, which is critical for lubrication, was unknown. Here, the unconfined structure of the IL adsorbed layer at the oil-silica interface has been studied using neutron reflectometry. Multiple neutron contrasts revealed an 8 Å thick adsorbed layer, even at 60 and 80 °C. The ratio of cations and anions in the layer was investigated by synthesizing the IL with deuterated cations and measuring its reflectivity at the oil-silica interface. At 60 °C the layer was composed of 48 ± 6 mol % P₆,₆,₆,₁₄⁺ cations, 24 ± 2 mol % (ⁱC⁸)₂PO₂⁻ anions, and 28 ± 8 mol % octane, while at 80 °C the composition was 50 ± 2 mol % P₆,₆,₆,₁₄⁺, 28 ± 2 mol % (ⁱC₈)₂PO₂⁻ anions, and 22 ± 2 mol % octane. These results reinforce the importance of the judicious selection of IL cations and anions for charged surfaces and support their use in high-temperature applications.]]> Mon 27 Apr 2020 13:54:03 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36649 2O production being assumed to accompany the formation of BN during BOCVD, we do not observe Ni-catalyzed evolution of H₂O, although significant amounts of H₂ is evident. At low oxygen chemical potentials, defect-free BN ring networks are produced following the oligomerization of BN chain structures and the Ni-catalyzed cleavage of homoelemental B-B and N-N bonds. The BNNT tip structures align perpendicular to the surface via the direct fusion of adjacent BN ring networks via a mechanism that is a stark departure from that observed for carbon nanotube nucleation.]]> Mon 22 Jun 2020 14:38:29 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:29491 Fri 28 Jun 2019 11:53:08 AEST ]]> 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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35217 Fri 03 Apr 2020 13:22:37 AEDT ]]>