https://nova.newcastle.edu.au/vital/access/manager/Index ${session.getAttribute("locale")} 5 Synergistic catalysis of carbon-partitioned LaF3 -BaF2 composites for the coupling of CH4 with CHF3 to VDF https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:47734 Wed 25 Jan 2023 14:46:26 AEDT ]]> Formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) from oxidation of 4,4'-dichlorobiphenyl (4,4'-DCB) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:42740  600°C) lead to selective formation of a small number of lower-chlorinated pollutants, whereas reactive surfaces, as evident from literature, engender catalytic (but non-selective) appearance of a large number of higher-chlorinated and toxic chloroaryl congeners, even at temperature of less than 300°C. Results from the density functional theory (DFT) calculations indicate that, majority of the detected congeners of PCDF arise from the oxidative transformation of the parent 4,4′-DCB; i.e., not from the commonly suggested precursors of chlorinated phenols and benzenes. Our findings have significant importance to understanding the emission of PCB and PCDD/F in combustion processes.]]> Wed 24 May 2023 15:48:24 AEST ]]> Modeling and Experimental Study on the Thermal Decomposition of Perfluorooctanesulfonic Acid (PFOS) in an α-Alumina Reactor https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:51163 Wed 23 Aug 2023 17:30:50 AEST ]]> Thermal Decomposition of Perfluorooctanesulfonic Acid (PFOS) in the Presence of Water Vapor https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:51161 Wed 23 Aug 2023 17:23:28 AEST ]]> Understanding Structure-Function Relationships in Zeolite-Supported Pd Catalysts for Oxidation of Ventilation Air Methane https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:42039 Wed 17 Aug 2022 12:13:19 AEST ]]> Oxidation of 4-bromo-4'-chlorobiphenyl, model species for forming mixed halogenated aromatic compounds https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:33723 ortho substituted PXB as a model species yields a large number of halogenat ed compounds, including monochloro- and monobromobenzene and higher halogenated benzenes and naphthalenes and derivatives of halogenated benzenes (such as 1-chloro-4-ethynylbenzene). We also detect small amounts of chlorinated and mixed halogenated dibenzofurans. The present study provides insights into the formation of several classes of halogenated and mixed-halogenated pollutants in combustion processes involving both bromine and chlorine sources, such as those of brominated flame retardants and PVC plastics.]]> Wed 12 Dec 2018 15:55:08 AEDT ]]> Formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans and their precursors in fires of pyrethroid pesticide alpha-cypermethrin https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:13196 -1 and 384 pg ΣTEQ-WHO2005 g-1 of alpha-cypermethrin. 1-monochlorodibenzofuran was ranked as the most abundant congener. We also conducted the analyses of volatile organic compounds (VOC) attempting to identify the PCDD/F precursors by means of HRGCquadrupole mass spectrometry (QMS). The results of VOC revealed chlorobenzene, diphenyl ether, benzaldehyde, chlorotoluene, dichlorotoluene as important PCDD/F precursors.]]> Wed 11 Apr 2018 16:17:39 AEST ]]> Comparative study on the formation of toxic species from 4-chlorobiphenyl in fires: effect of catalytic surfaces https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:23789 p-dioxins and dibenzofurans, only isomers of chlorinated monochlorodibenzofuran (MCDF) and chlorinated dichlorodibenzofuran (DCDF) were found at low temperatures (300 to 450 °C), with 3-MCDF as the dominant congener. In our system, they appear to form in gas phase reactions involving 4-CB and singlet oxygen (¹Δg O₂), the latter generated on the reactor walls. The present results indicate that the combustion of 4-CB in fires will be dominated by catalytic surfaces of fly ash below 600 °C, and by gas-phase kinetics above 700 °C.]]> Wed 11 Apr 2018 16:10:06 AEST ]]> Catalytic combustion of ventilation air methane (VAM)-long term catalyst stability in the presence of water vapour and mine dust https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18751 Wed 11 Apr 2018 15:10:45 AEST ]]> CO₂ capture by amine-modified materials, tailored for enhanced adsorption capacity and selectivity https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17853 2 adsorption capacity and selectivity, in the presence of water vapour. The dynamic adsorption capacity of CO2 on NaY-TETA, prepared with varying loadings of amine, was examined. Following modification, the surface properties of the adsorbent were changed, as evident by examining the adsorption and desorption isotherms of CO2 from wet gas streams. The modified materials display excellent CO2 uptake under humid conditions. A mechanism describing the interaction of CO2 on the surface suggests a transformation from a mainly physical to chemical bonding due to modification of the surface functional groups on TETA. In addition, multicyclic use of NaY-TETA suggests that it could be an ideal sorbent for CO2 capture from flue gases.]]> Wed 11 Apr 2018 13:09:32 AEST ]]> Linseed oil and its tendency to self-heat https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:13198 Wed 11 Apr 2018 12:06:37 AEST ]]> Low temperature oxidation of linseed oil: a review https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21742 g), and their propagation underpin the mechanism of oxidation of linseed oil, leading to the self-heating and formation of volatile organic species and higher molecular weight compounds. The review also discusses the role of metal complexes of cobalt, iron and manganese in catalysing the oxidative drying of linseed oil, summarising some kinetic parameters such as the rate constants of the peroxidation reactions. With respect to fire safety, the classical theory of self-ignition does not account for radical and catalytic reactions and appears to offer limited insights into the autoignition of lignocellulosic materials soaked with linseed oil. New theoretical and numerical treatments of oxidation of such materials need to be developed. The self-ignition induced by linseed oil is predicated on the presence of both a metal catalyst and a lignocellulosic substrate, and the absence of any prior thermal treatment of the oil, which destroys both peroxy radicals and singlet O₂ sensitisers. An overview of peroxyl chemistry included in the article will be useful to those working in areas of fire science, paint drying, indoor air quality, biofuels and lipid oxidation.]]> Wed 11 Apr 2018 10:16:39 AEST ]]> Thermal oxidation of dieldrin and concomitant formation of toxic products including polychlorinated dibenzo-p-dioxin and dibenzofuran (PCDD/F) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:44270 2 content in the feed gas and corresponds to 6.24 ng TEQ WHO 2005/mg of dieldrin and total PCDD/F concentration of 96.8 ng/mg of dieldrin.]]> Wed 10 May 2023 09:36:08 AEST ]]> Thermal decomposition of PFOA: Influence of reactor and reaction conditions on product formation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:54618 Wed 06 Mar 2024 10:46:13 AEDT ]]> Kinetics of Decomposition of PFOS Relevant to Thermal Desorption Remediation of Soils https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:48752 Wed 05 Apr 2023 13:48:45 AEST ]]> Influence of reactor composition on the thermal decomposition of perfluorooctanesulfonic acid (PFOS) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:54420 Tue 27 Feb 2024 13:52:27 AEDT ]]> Utilization of glycerol and its derivatives in a nickel-based SOFC https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:47664 2.]]> Tue 24 Jan 2023 15:40:55 AEDT ]]> Direct methane conversion to value-added products over Fe-FER catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:50988 Tue 14 Nov 2023 14:56:57 AEDT ]]> Understanding the role of titanium in the stability of supported palladium catalysts for the oxidation of ventilation air methane https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:45912 Tue 08 Nov 2022 09:32:10 AEDT ]]> Insights on the stability of cuprous chloride under high pressure: an equilibrium ab initio atomistic thermodynamics study https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:40134 Tue 05 Jul 2022 15:28:54 AEST ]]> Adsorption of 2-chlorophenol on the surface of silica- and alumina-supported iron oxide: an FTIR and XPS study https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:34458 Tue 03 Sep 2019 18:22:25 AEST ]]> Study on mineral carbonation of heat activated lizardite at pilot and laboratory scale https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:41382 Tue 02 Aug 2022 15:48:24 AEST ]]> Thermal Mineralization of Perfluorooctanesulfonic Acid (PFOS) to HF, CO2, and SO2 https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:50674 Tue 01 Aug 2023 14:59:08 AEST ]]> Products and mechanism of thermal decomposition of chlorpyrifos under inert and oxidative conditions https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:42556 650 °C), TCpyol undergoes both decarbonylation and dehydroxylation reactions together with decomposition of its primary product, TCpyol. A substantial number of toxicants is observed, including HCN and several nitriles, including cyanogen. No CS2 is observed under oxidative conditions - sulfur dioxide is the fate of S in oxidation of CPF, and quantum chemical studies show that SO2 formation is initiated by the reaction between HOPOS and O2. The range of toxicants produced in thermal decomposition of CPF is summarised.]]> Thu 25 Aug 2022 10:37:16 AEST ]]> A mechanistic study of the Knoevenagel condensation reaction: new insights into the influence of acid and base properties of mixed metal oxide catalysts on the catalytic activity https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:33941 Thu 24 Jan 2019 12:19:56 AEDT ]]> On the Chemistry of Iron Oxide Supported on γ-Alumina and Silica Catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:43325 Thu 15 Sep 2022 14:43:46 AEST ]]> Mechanism of the Thermal Decomposition of Chlorpyrifos and Formation of the Dioxin Analog, 2,3,7,8-Tetrachloro-1,4-dioxino-dipyridine (TCDDpy) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:43270 Thu 15 Sep 2022 11:55:26 AEST ]]> CO₂ capture modeling using heat-activated serpentinite slurries https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:46916 2) capture using reactive silicate-based mineral slurries exposed to a gas flow containing CO2. The model is validated through experimentation using thermally conditioned or heat-activated serpentinite (hydrous metamorphic ultramafic rock) in a laboratory-scale bubble column reactor. The kinetic model developed advocates a holistic modeling approach, offering an expanded view of the dissolution of heat-activated serpentinite under lean CO2 conditions, in which the gas–liquid–solid system and its influence on CO2 dissolution and the coupled dissolution behavior of the material are considered in their entirety. Modeling incorporates the characteristics of the gas to liquid phase interaction, such as CO2 composition of the gas phase and interfacial area, the composition of the aqueous phase and its temperature, and compositional and morphological features of the solid. We demonstrate that such an approach is essential when considering proton-limiting conditions that are especially relevant to mineral dissolution under dilute CO2 conditions in short reaction timeframes. The model is of particular relevance to the use of reactive silicate-based minerals for the aqueous capture of CO2 from dilute CO2 gas streams. The model as developed can be used to predict CO2 capture using heat-activated serpentinite slurries for a given set of operating conditions and should be adaptable for use with other alkaline materials of defined reactivity in similar or varying reaction settings by adequately specifying reaction conditions.]]> Thu 08 Dec 2022 08:53:04 AEDT ]]> Lean methane combustion over palladium loaded on alumina and HBETA zeolite: the role of the support on water vapour inhibition https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:32657 Thu 05 Jul 2018 10:55:14 AEST ]]> Development of combustion technology for methane emitted from coal-mine ventilation air systems https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:31342 Sat 24 Mar 2018 08:44:37 AEDT ]]> Mechanism and rate of thermal decomposition of hexachlorocyclopentadiene and its importance in PCDD/F formation from the combustion of cyclodiene pesticides https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:31498 2. This process has been studied by quantum chemical calculation, and a reaction potential energy surface has been developed. The rate constant of initial Cl atom fission has been calculated by canonical variational transition state theory as k = 1.45 × 1015 exp(−222 ± 9 kJ mol–1/RT) s–1 between 500 and 2000 K. A minimal kinetic model was developed to model the decomposition and major products. Oxidative decomposition was studied in nitrogen with O2 contents of 1, 6, 12, and 20 mol %. Increasing O2 to 6–8% increased the rate of decomposition of HCCP and decreased the yield of 8ClNP. Above 823 K, hexachlorobenzene (HCB) and CO became major products. The oxidative reaction has also been studied quantum chemically. At high O2 content (>∼10%), the rate of decomposition of HCCP declined as did yields of 8ClNP and HCB, but CO yields increased]]> Sat 24 Mar 2018 08:44:07 AEDT ]]> A low energy pathway to CuCl₂: a theoretical investigation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:31490 2. In this paper, we show, using density functional theory calculations, that the presence of adsorbed water on a ClCu(1 0 0) modified surface leads to a low energy pathway to a direct CuCl2 formation.]]> Sat 24 Mar 2018 08:43:39 AEDT ]]> Formation of toxic species and precursors of PCDD/F in thermal decomposition of alpha-cypermethrin https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:15275 Sat 24 Mar 2018 08:24:13 AEDT ]]> Formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) in oxidation of captan pesticide https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:12273 Sat 24 Mar 2018 08:10:12 AEDT ]]> Air pollutants formed in thermal decomposition of folpet fungicide under oxidative conditions https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:12285 Sat 24 Mar 2018 08:10:11 AEDT ]]> Determination of toxic products released in combustion of pesticides https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20459 Sat 24 Mar 2018 08:06:54 AEDT ]]> Accurate rate constants for decomposition of aqueous nitrous acid https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21380 2. A simplified rate law based on the known elementary reaction mechanism provides an excellent fit to the experimental data. The rate constant, 1.34 × 10–6 M–1 s–1, is thought to be of higher accuracy than those in the literature as it does not depend on the rate of parallel reaction pathways or on the rate of interphase mass transfer of gaseous reaction products. The activation energy for the simplified rate law was established to be 107 kJ mol–1. Quantum chemistry calculations indicate that the majority of the large activation energy results from the endothermic nature of the equilibrium 2HNO2 ⇄ NO + NO2 + H2O. The rate constant for the reaction between nitrate ions and nitrous acid, which inhibits HNO2 decomposition, was also determined.]]> Sat 24 Mar 2018 08:04:59 AEDT ]]> Characterization of polymer synthesized from the nonequilibrium plasma conversion of CFC-12 and methane in a dielectric barrier discharge reactor https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18833 Sat 24 Mar 2018 08:03:17 AEDT ]]> Study of thermally conditioned and weak acid-treated serpentinites for mineralisation of carbon dioxide https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20855 Sat 24 Mar 2018 08:02:51 AEDT ]]> Conversion of fluorine-containing ozone-depleting and greenhouse gases to valuable polymers in a nonthermal plasma https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20543 Sat 24 Mar 2018 08:02:40 AEDT ]]> Catalytic conversion of glycerol to allyl alcohol; effect of a sacrificial reductant on the product yield https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17355 Sat 24 Mar 2018 08:01:41 AEDT ]]> HCl adsorption on copper-modified ZSM-5: FTIR and DFT study https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18604 Sat 24 Mar 2018 08:01:03 AEDT ]]> Formation of weathering-derived magnesite deposits in the New England Orogen, New South Wales, Australia: implications from mineralogy, geochemistry and genesis of the Attunga magnesite deposit https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20095 Sat 24 Mar 2018 08:00:09 AEDT ]]> Energy cost of heat activating serpentinites for CO₂ storage by mineralisation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20098 −1, to minimise secondary CO₂ emissions generated from the thermal activation of serpentinite. A CO₂ penalty of about 7% yields 0.93 net tonne of available active serpentine per tonne of serpentinite feedstock. The cost for serpentinite heat activation for this practical heating strategy amounts to A$ 1.25 per tonne of available active serpentine.]]> Sat 24 Mar 2018 08:00:07 AEDT ]]> Selection of acid for weak acid processing of wollastonite for mineralisation of CO₂ https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21073 -5, 14(±3) × 10-5 and 17(±4) × 10-5 mol m-2 s-1 for formic, acetic and DL-lactic acids, respectively. The apparent activation energies amount to 11 ± 3, 47 ± 13 and 52 ± 14 kJ mol-1 for dissolution in formic, acetic and DL-lactic acids, respectively. These values indicate the initial diffusion limitation in the film around wollastonite particles for formic acid, and kinetic limitation for acetic and DL-lactic acids. The rates of dissolution rapidly decline for acetic and DL-lactic acids, but remain high for formic acid. The findings are altogether indicative of high performance of formic acid for extraction of Ca2+ for storing CO₂. Further experiments are needed to assess the recycling of formic acid to determine its overall suitability as a Ca2+ carrier for the weak acid process.]]> Sat 24 Mar 2018 07:59:25 AEDT ]]> Identification and quantitation of volatile organic compounds from oxidation of linseed oil https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21793 Sat 24 Mar 2018 07:59:24 AEDT ]]> A melamine-modified ß-zeolite with enhanced CO₂capture properties https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17212 Sat 24 Mar 2018 07:59:17 AEDT ]]> Roles of peroxides and unsaturation in spontaneous heating of linseed oil https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18974 Sat 24 Mar 2018 07:58:55 AEDT ]]> Mechanism of formation of volatile organic compounds from oxidation of linseed oil https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21813 –1 exothermic, respectively. Metal catalysts decompose hydroperoxides based on the Fenton-like mechanism into alkoxyl and peroxyl radicals.]]> Sat 24 Mar 2018 07:58:40 AEDT ]]> Nonequilibrium plasma polymerization of HFC-134a in a dielectric barrier discharge reactor: polymer characterization and a proposed mechanism for polymer formation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:19815 3CH2F) in argon bath gas has been studied in a dielectric barrier discharge reactor at atmospheric pressure and in the absence of oxygen and nitrogen. The reaction resulted in the formation of a polymeric solid fraction and the noncrosslinked properties of this material assisted in its characterization by solution state 13C and 19F nuclear magnetic resonance spectroscopy. Gel permeation chromatography revealed that the polymers include low (number average molecular weight, Mn values between 900 and 3000 g mol-1) and high (Mn approximately 60000 g mol-1) molecular weight fractions. A detailed polymerization mechanism is proposed, based on the published literature and the findings of the current investigation.]]> Sat 24 Mar 2018 07:56:56 AEDT ]]> An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17930 Sat 24 Mar 2018 07:56:36 AEDT ]]> Chlorination of the Cu(110) surface and copper nanoparticles: a density functional theory study https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17931 Sat 24 Mar 2018 07:56:36 AEDT ]]> Experimental study of decomposition of aqueous nitrosyl thiocyanate https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:17893 – ion selective electrode. The reaction results in the formation of nitric oxide and thiocyanogen, the latter decomposing to sulfate and hydrogen cyanide in aqueous solution. The rate of consumption of ONSCN depends strongly on the concentration of SCN ions and is inhibited by nitric oxide. We have developed a reaction mechanism that comprises three parallel pathways for the decomposition of ONSCN. At high thiocyanate concentrations, two reaction pathways operate including a second order reaction to generate NO and (SCN)2 and a reversible reaction between ONSCN and SCN producing NO and (SCN)2, with the rate limiting step corresponding to the consumption of (SCN)2 by reaction with ONSCN. The third reaction pathway, which becomes significant at low thiocyanate concentrations, involves formation of a previously unreported species, ONOSCN, via a reaction between ONSCN and HOSCN, the latter constituting an intermediate in the hydrolysis of (SCN)2. ONOSCN contributes to the formation of NO via homolysis of the O–NO bond and subsequent dimerization and hydrolysis of OSCN. Fitting the chemical reactions of the model to the experimental measurements, which covered a wide range of reactant concentrations, afforded estimation of all relevant kinetic parameters and provided an excellent match. The reaction mechanism developed in this contribution may be applied to predict the rates of NO formation from ONSCN during the synthesis of azo dyes, the gassing of explosive emulsions, or nitrosation reactions occurring in the human body.]]> Sat 24 Mar 2018 07:56:25 AEDT ]]> Partial oxidation of methane with nitrous oxide forms synthesis gas over cobalt exchanged ZSM-5 https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20583 Sat 24 Mar 2018 07:55:36 AEDT ]]> Evidence of the formation of surface palladium carbide during the catalytic combustion of lean methane/air mixtures https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21245 Sat 24 Mar 2018 07:53:02 AEDT ]]> Biologically enhanced degassing and precipitation of magnesium carbonates derived from bicarbonate solutions https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21318 Scenedesmus alga to the solution. Precipitation of nesquehonite occurred during both an accelerated degassing of CO₂ induced by sparging small nitrogen bubbles (representative diameter of 20 µm), and during slow degassing engendered by introducing large nitrogen bubbles (representative diameter of 5 mm). The response of the system during low rates of degassing closely approached quasi-thermodynamic predictions, which permitted an estimation of the level of supersaturation of nesquehonite, prior to the onset of precipitation. Small bubbles and CA significantly increased rates of degassing and indirectly the production of nesquehonite, as the rate of degassing can limit the precipitation process. The response of the system during rapid rates of degassing, prior to precipitation, was not entirely consistent with quasi-thermodynamic predictions. During precipitation, higher rates of degassing produced similar alkalisation and precipitation trends to that observed for lower rates of degassing. Our results agree with the formation of travertine deposits in nature, where the degassing of solutions enriched with inorganic carbon, and enhanced alkalisation by microorganisms, have been shown to influence carbonate formation. The results demonstrate a catalytic effect of CA on the rate limiting carbonate reactions, increasing CO₂ exchange between nitrogen and water, and indirectly accelerating the precipitation of carbonates for a system controlled by rate of degassing. The results of this study have applications to large-scale storage of CO₂ by mineralisation.]]> Sat 24 Mar 2018 07:52:52 AEDT ]]> Comparative study of the physicochemical properties of ortho-substituted aromatic nitroso compounds https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20192 Sat 24 Mar 2018 07:51:32 AEDT ]]> Formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) by precursor pathways in oxidation of pesticide alpha-cypermethrin https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20190 Sat 24 Mar 2018 07:51:32 AEDT ]]> Rate constants for reactions of ethylbenzene with hydroperoxyl radical https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20188 800K) with a rate constant expression of k=2.90×10-24T3.78exp-8400Tcm3molecule-1s-1. Reasonable agreement was obtained with the limited experimental data available in the literature. Addition at the four sites of the aromatic ring and abstraction of one of the C-H aromatic bonds are relatively unimportant over the temperature range studied. We also investigate the abstraction of H from the secondary C on the ethyl chain by triplet oxygen and report the associated rate expression. The results presented herein should be useful in modelling the oxidation of alkylbenzenes at lower temperatures.]]> Sat 24 Mar 2018 07:51:32 AEDT ]]> Trapping of nitric oxide, generated during sensitization of ammonium nitrate emulsion explosive, by aromatic nitroso sulfonates https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:20193 Sat 24 Mar 2018 07:51:31 AEDT ]]> Water formation via HCl oxidation on Cu(100) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18537 Sat 24 Mar 2018 07:50:11 AEDT ]]> Fischer-Tropsch synthesis: effect of promoter type on alumina-supported Mo carbide catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:16044 Na–MoC₁₋ᵪ/Al₂O₃> Ce–MoC₁₋ᵪ/Al₂O₃> Co–MoC₁₋ᵪ/Al₂O₃> MoC₁₋ᵪ/Al₂O₃ while chain growth probability varied with feed composition and was enhanced by all promoters. The reaction rate data were adequately described by an Eley–Rideal model.]]> Sat 24 Mar 2018 07:50:07 AEDT ]]> Gas phase thermal oxidation of endosulfan and formation of polychlorinated dibenzo-p-dioxins and dibenzofurans https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:26093 Sat 24 Mar 2018 07:39:55 AEDT ]]> Experimental study on the reaction of CCl₃F and CH₄ in a dielectric barrier discharge nonequilibrium plasma reactor https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:26110 –1 (the applied voltage range was 14.1 to 15.2 kV, peak–peak). The electrical discharge was characterized and found to be a slight modification of filamentary discharge toward a diffuse discharge due to the presence of the relatively low concentration of CCl₃F and CH₄ (less than 2% each) in argon. A reaction mechanism is proposed describing the formation of gas phase, as well as polymeric products.]]> Sat 24 Mar 2018 07:39:53 AEDT ]]> Towards understanding the improved stability of palladium supported on TS-1 for catalytic combustion https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:26104 Sat 24 Mar 2018 07:39:52 AEDT ]]> S-nitrosation of aminothiones https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:27420 eq corresponds to 559-382 M(⁻²) for thioacetamide (TA, 15-25 °C) and 12600-5590 M(⁻²) for thiourea (TU, 15-35 °C), whereas the reaction enthalpies amount to -27.10 ± 0.05 kJ for TA and -29.30 ± 0.05 kJ for TU. Theoretical calculations via a thermochemical cycle agree well with reaction free energies from experiments, with errors of -2-4 kJ using solvation method SMD in conjunction with hybrid meta exchange-correlation functional M05-2X and high-accuracy multistep method CBS-QB3 for gas-phase calculations. The kinetic rates increase with acidity at activation energies of 54.9 (TA) and 66.1 kJ·mol(-1) (TU) for the same temperature range, confirming activation-controlled reactions. At pH 1 and below, the main decomposition pathway for the S-nitroso species leads to formation of nitric oxide.]]> Sat 24 Mar 2018 07:35:23 AEDT ]]> Reaction of nitrous oxide with methane to synthesis gas: a thermodynamic and catalytic study https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:31030 4 with N2O, particularly at higher CH4 conversions. For this purpose, key process variables, such as temperature (300 °C–550 °C) and a molar feed ratio (N2O/CH4 = 1, 3, and 5), were altered to establish the conditions for maximized H2 yield. The experimental study was conducted over the Co-ZSM-5 catalyst in a fixed bed tubular reactor and then compared with the thermodynamic equilibrium compositions, where the equilibrium composition was calculated via total Gibbs free energy minimization method. The results suggest that molar feed ratio plays an important role in the overall reaction products distribution. Generally for N2O conversions, and irrespective of N2O/CH4 feed ratio, the thermodynamic predictions coincide with experimental data obtained at approximately 475 °C–550 °C, indicating that the reactions are kinetically limited at lower range of temperatures. For example, theoretical calculations show that the H2 yield is zero in presence of excess N2O (N2O/CH4 = 5). However over a Co-ZSM-5 catalyst, and with a same molar feed ratio (N2O/CH4) of 5, the H2 yield is initially 10% at 425 °C, while above 450 °C it drops to zero. Furthermore, H2 yield steadily increases with temperature and with the level of CH4 conversion for reactions limited by N2O concentration in a reactant feed. The maximum attainable (from thermodynamic calculations and at a feed ratio of N2O/CH4 = 3) H2 yield at 550 °C is 38%, whereas at same temperature and over Co-ZSM-5, the experimentally observed yield is about 19%. Carbon deposition on Co-ZSM-5 at lower temperatures and CH4 conversion (less than 50%) was also observed. At higher temperatures and levels of CH4 conversion (above 90%), the deposited carbon is suggested to react with N2O to form CO2.]]> Sat 24 Mar 2018 07:34:52 AEDT ]]> Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:27674 Sat 24 Mar 2018 07:33:52 AEDT ]]> The stability of Co₃O₄, Fe₂O₃, Au/Co₃O₄ and Au/Fe₂O₃ catalysts in the catalytic combustion of lean methane mixtures in the presence of water https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:27130 -1 mimicking the typical flow and conversion requirements of a catalytic system designed to treat a ventilation air methane stream. In order to gain a better understanding of the interaction between H₂O and the catalyst surface, temperature-programmed desorption of water over fresh and used samples were studied, and supported by other catalyst characterization techniques such as N₂-adsorption desorption, XRD, TEM, SEM and XPS analyses. The activity measurements of the catalysts studied identify Co₃O₄ as the most active material. Co-precipitating gold particles with cobalt oxide or iron oxide do not enhance the activity of the catalyst, which is most likely due to blocking the active site of support by the gold particle. The presence of strong hydroxyl bonds on the catalyst surface is substantiated by TPD and XPS analyses, and is suggested to be responsible for the rapid deactivation of Fe₂O₃ and Au/Fe₂O₃ catalysts.]]> Sat 24 Mar 2018 07:33:03 AEDT ]]> Experimental investigation of the reaction of HCFC-22 and methane in a dielectric barrier discharge non-equilibrium plasma https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:30335 -1 to 13 kJ L-1. A reaction mechanism is proposed explaining the formation of gaseous as well as polymeric products.]]> Sat 24 Mar 2018 07:31:46 AEDT ]]> Suppression performance comparison for aspirated, compressed-air and in situ chemically generated Class B foams https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:25335 Sat 24 Mar 2018 07:30:24 AEDT ]]> Enhancing allyl alcohol selectivity in the catalytic conversion of glycerol; influence of product distribution on the subsequent epoxidation step https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:28256 Sat 24 Mar 2018 07:28:34 AEDT ]]> Mechanistic study of trapping of NO by 3,5-dibromo-4-nitrosobenzene sulfonate https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:25623 X emissions from industrial processes. In the present study, we examined the in situ reaction of DBNBS with nitric oxide (NO), generated via the reduction of nitrite under acidic conditions at room temperature. Significant quantities of N₂ were detected during the reaction using the membrane inlet mass spectrometer (MIMS), which suggested the homolytic cleavage of the C–N bond of a diazenyl radical, formed by decomposition of a DBNBS-NO adduct is a key reaction step which occurs during trapping. Measurements by nanostructured assisted laser desorption ionization mass spectrometer (NALDI-MS) established that the primary product from the reaction was 3,4,5-trinitrobenzene sulfonate, with a molecular weight of 291.880 amu. The technique also disclosed the formation of other nitrobenzene products. The results obtained in the present study provide evidence of a new, competing reaction pathway occurring in the presence of added nitrite, whereby a nitro group is introduced in the aromatic system by coupling with a phenyl radical to yield a radical anion, which reacts readily with the electrophile N₂O₃, also present in the system.]]> Sat 24 Mar 2018 07:28:12 AEDT ]]> Experimental investigation of alumina and quartz as dielectrics for a cylindrical double dielectric barrier discharge reactor in argon diluted methane plasma https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:25535 Sat 24 Mar 2018 07:26:03 AEDT ]]> Study on the reaction of CCl₂F₂ with CH₄ in a dielectric barrier discharge nonequilibrium plasma https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:28906 −1 (applied voltage range is 13.4–14.8 kV, peak-peak). The relatively low input feed concentration of CCl₂F₂ and methane in the argon bath gas modifies the strong filamentary appearance of the pure argon discharge to a more diffuse appearance.]]> Sat 24 Mar 2018 07:25:59 AEDT ]]> Cobalt species active for nitrous oxide (N₂O) decomposition within a temperature range of 300-600°C https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:30564 2O conversion reactions within a temperature range of 300–600°C. These reactions were examined in a fixed bed tubular reactor. ZSM-5 (Si/ Al = 15), TS-1, and amorphous silicates were used as catalyst supports for cobalt loadings. All catalysts were prepared by following standard methods and recipes. In general, cobalt loading on supports was varied between 0.78 and 5.40 wt.-% (as determined from inductively coupled plasma (ICP) analysis). ICP, temperature programmed desorption, X-ray diffraction, and N2 adsorption/desorption isotherms were used for the characterization of prepared catalysts. Cobalt on ZSM-5 support generates weak and strong acid sites. Furthermore, for the Co-ZSM-5 catalyst, prepared by a wet deposition method, the N2O decomposition reaction is first order with an activation energy of ~132 kJ mol−1. Co2+ and Co3+ are the suggested active species for the N2O conversions in the studied range of temperatures.]]> Sat 24 Mar 2018 07:23:55 AEDT ]]> Effect of methane on the conversion of HFC-134a in a dielectric barrier discharge non-equilibrium plasma reactor https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:24020 -1 feed rate reduces the conversion of CF₃CH₂F from 74.5% to 46.8% and increases the formation of HF from 1500µmolh-1 to 2640µmolh-1. The effect of methane addition on the electrical discharge and the reaction pathways are discussed.]]> Sat 24 Mar 2018 07:16:44 AEDT ]]> Formation of PCDD/Fs in oxidation of 2-chlorophenol on neat silica surface https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:24331 p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) from their precursors. We have identified 2,6-dichlorophenol (2,6-DCPh), 2,4-dichlorophenol (2,4-DCPh), and 2,4,6-trichlorophenol (2,4,6-TriCPh), but have detected no chlorinated benzenes (CBzs). The detected chlorinated and nonchlorinated DD/Fs comprise dibenzo-p-dioxin (DD), 1- and 2-monochlorodibenzo-p-dioxin (1-, 2-MCDD), 1,6-, 1,9-, 1,3-dichlorodibenzo-p-dioxin (1,6-, 1,9-, 1,3-DCDD), 4-monochlorodibenzofuran (4-MCDF), and 4,6-dichlorodibenzofuran (4,6-DCDF) at the reaction temperatures of 350 and 400 °C. However, at a lower reaction temperature, 250 °C, we have detected no PCDD/Fs. We have demonstrated that neat silica surfaces catalyze the generation of PCDD/Fs from chlorophenols at the upper range of the catalytic formation temperature of PCDD/F. The present finding proves the generation of PCDD/Fs on particles of fly ash, even in the absence of transition metals.]]> Sat 24 Mar 2018 07:16:37 AEDT ]]> Accelerated hydrothermal ageing of Pd/Al₂O₃ for catalytic combustion of ventilation air methane https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:24904 Sat 24 Mar 2018 07:14:52 AEDT ]]> Carbon deposition and gasification kinetics of used lanthanide-promoted Co-Ni/Al₂O₃ catalysts from CH₄ dry reforming https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:23773 Sat 24 Mar 2018 07:13:21 AEDT ]]> Oxidation of dibenzo-p-dioxin: formation of initial products, 2-methylbenzofuran and 3-hydro-2-methylenebenzofuran https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:23823 Sat 24 Mar 2018 07:12:50 AEDT ]]> Catalytic hydropyrolysis of lignocellulosic biomass to BTX and biofuels over zeolite beta based catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:51027 Mon 29 Jan 2024 18:21:49 AEDT ]]> Catalytic hydropyrolysis of biomass using natural zeolite-based catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:53602 Mon 29 Jan 2024 18:21:32 AEDT ]]> Pyrolysis of glyphosate and its toxic products https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:46654 N-methylaminomethylphosphonic acid, have been located. Both the initial products decompose to dimethylamine (DMA), and the mechanism of further decomposition and toxic products is explored. Global potential energy surfaces for the initial decomposition of DMA are presented together with chemical kinetic modeling wherein the rate constants employed have been calculated from the quantum chemical data. Time and temperature evolution of the expected toxic products are presented and discussed.]]> Mon 28 Nov 2022 17:29:39 AEDT ]]> Gas phase pyrolysis of endosulfan and formation of dioxin precursors of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:32361 Mon 28 May 2018 11:46:59 AEST ]]> The stability of Pd/TS-1 and Pd/silicalite-1 for catalytic oxidation of methane – understanding the role of titanium https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:40905 Mon 25 Jul 2022 11:21:14 AEST ]]> ACEME: Direct aqueous mineral carbonation of dunite rock https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:35221 Mon 24 Aug 2020 18:00:51 AEST ]]> The effect of additive on NOx emission during thermal decomposition of nano-recrystallised nitrate salts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:21503 25 mol %) concentrations of potassium in the crystallisation solution; mol % is based only on K+ and NH4+. Co-recrystallised salts were characterise using X-ray diffraction (XRD), Scanning electron microscopy - energy dispersive spectroscopy (SEM-EDS), Inductively coupled plasma - optical emission spectroscopy (ICP-OES), and Thermogravimetric analyser and differential scanning calorimeter (TGA/DSC). In addition, we report concentration profiles of NO during thermal analyses of corecrystallised potassium ammonium nitrates. The results obtained from thermal decomposition of the co-recrystallised potassium ammonium nitrate salts showed decrease in production of NO. and 3-5 mol % K was the optimal concentration when compared with pure AN.]]> Mon 20 Nov 2023 15:36:38 AEDT ]]> Reaction of nitrous oxide with methane to produce synthesis gas (CO + H₂); a thermodynamic and catalytic analysis https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:18679 Mon 20 Jul 2015 17:34:13 AEST ]]> Mechanisms of thermal decomposition of cyclodiene pesticides, identification and possible mitigation of their toxic products https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:37366 Mon 19 Oct 2020 11:19:27 AEDT ]]> Catalytic coupling of CH₄ with CHF₃ for the synthesis of VDF over LaOF catalyst https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:35492 Mon 19 Aug 2019 09:58:25 AEST ]]> The role of Ni sites located in mesopores in the selectivity of anisole hydrodeoxygenation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:48924 Mon 17 Apr 2023 11:00:40 AEST ]]> Formation of magnesite and hydromagnesite from direct aqueous carbonation of thermally activated lizardite https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:41902 Mon 15 Aug 2022 14:15:27 AEST ]]> A proposed reaction mechanism for the selective oxidation of methane with nitrous oxide over Co-ZSM-5 catalyst forming synthesis gas (CO + H₂) https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:36460 Mon 11 May 2020 13:20:44 AEST ]]> Mechanistic insights into the Knoevenagel condensation reaction over ZnO catalysts: direct observation of surface intermediates using in situ FTIR https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:47765 Fri 27 Jan 2023 11:07:04 AEDT ]]> Facile and Eco-Friendly Approach To Produce Confined Metal Cluster Catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:53127 Fri 17 Nov 2023 11:38:24 AEDT ]]> Influence of Promoters (Fe, Mo, W) on the Structural and Catalytic Properties of Ni/BEA for Guaiacol Hydrodeoxygenation https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:43406 Fri 16 Sep 2022 10:54:33 AEST ]]> Magnesium Leachability of Mg-Silicate Peridotites: The Effect on Magnesite Yield of a Mineral Carbonation Process https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:41769 Fri 12 Aug 2022 11:56:24 AEST ]]> Nickel-manganese bimetallic catalysts for selective hydrogenation of COx in the presence of light hydrocarbons: Promotional effect of manganese https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:49879 Fri 09 Jun 2023 09:54:44 AEST ]]> Advanced in situ IR spectroscopy study of anisole hydrodeoxygenation over Ni/SiO2 catalysts https://nova.newcastle.edu.au/vital/access/manager/Repository/uon:53581 Fri 08 Dec 2023 15:48:29 AEDT ]]>