https://novaprd-lb.newcastle.edu.au/vital/access/manager/Index ${session.getAttribute("locale")} 5 Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:27704 Wed 24 Jul 2019 15:36:26 AEST ]]> Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:22688 n thermochemical methods are used to propose detailed mechanistic reaction pathways. These calculations indicate that oxidation of phenylvinyl radical intermediates and subsequent ring closure are key mechanistic pathways in the formation of benzofuran and chlorobenzofuran. Thermochemical and kinetic parameters presented herein will assist in further elucidation of dioxin formation mechanisms from thermolyses of hydrocarbon moieties.]]> Wed 24 Jul 2019 13:51:26 AEST ]]> First-principles thermochemical properties of hexagonal and cubic phase BaMnO<inf>3</inf> https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:51033 Wed 16 Aug 2023 10:16:43 AEST ]]> Importance of charging in atomic resolution scanning tunneling microscopy: study of a single phosphorus atom in a Si(001) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1069 Wed 11 Apr 2018 15:39:00 AEST ]]> Single hydrogen atoms on the Si(001) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3289 Wed 11 Apr 2018 14:50:27 AEST ]]> Atomic and electronic structure of the K/Si(111)√3x√3R30°-B chemisorption system https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3295 Wed 11 Apr 2018 13:51:44 AEST ]]> Valence surface electronic states on Ge(001) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:4411 Wed 11 Apr 2018 13:50:50 AEST ]]> Single P and As dopants in the Si(001) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3288 Wed 11 Apr 2018 13:40:06 AEST ]]> Atomic and electronic stucture of the Si(001)2x2-Li chemisorption system at 0.5 monolayer coverage https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1926 Wed 11 Apr 2018 13:35:59 AEST ]]> Water on silicon (001): C defects and initial steps of surface oxidation https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:4412 Wed 11 Apr 2018 13:10:46 AEST ]]> Formation of toxic compounds in the thermal decomposition of 1,3-dichloropropene https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:22328 Wed 11 Apr 2018 11:46:01 AEST ]]> Pyrolysis and decomposition pathways of alphacypermethrin under non-oxidative conditions https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9032 Wed 11 Apr 2018 11:20:03 AEST ]]> Clean and metal-doped bundles of boron-carbide nanotubes: a density functional study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3287 Wed 11 Apr 2018 10:05:53 AEST ]]> A first-principles density functional study of chlorophenol adsorption on Cu₂O(110):CuO https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7987 Wed 11 Apr 2018 10:05:26 AEST ]]> Defects Engineering Induced Ultrahigh Magnetization in Rare Earth Element Nd-doped MoS<inf>2</inf> https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:40643 Wed 10 Aug 2022 13:42:52 AEST ]]> Effect of Manganese on the selective catalytic hydrogenation of CO <inf>x</inf> in the presence of light hydrocarbons over Ni/Al2O3: an experimental and computational study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:45435 2O3 catalyst for the hydrogenation of carbon oxides, in the presence of light hydrocarbons, was studied. Ni/Al2O3 displayed a high activity for the complete conversion of CO and CO2 to methane and C2+ hydrocarbons. Moreover, over a discrete and relatively narrow temperature range, the net concentration of light C2+ hydrocarbons was elevated, with the exit stream containing a higher concentration of C2+ species than was present in the feed stream and the product stream being virtually free of carbon oxides. It is found that the addition of manganese can enhance the selectivity toward the production of light hydrocarbons. A series of Ni–Mn/Al2O3 catalysts, prepared with different Ni/Mn ratios, were studied. Various characterization techniques such as X-ray diffraction (XRD) analysis, CO and H2 chemisorption, in situ nitric oxide adsorption Fourier transform infrared spectroscopy (NO-FTIR), and temperature-programmed reduction (TPR) were performed to gain an insight into how the addition of Mn to the primary catalyst enhances the yield of light hydrocarbons. The origin of Mn promotion was demonstrated through density functional theory (DFT) calculations, which revealed the favorable Mn substitution at the Ni(211) step edge sites under reducing conditions. The affinity of these Mn species toward oxidation stabilizes the CO dissociation product and thus provides a thermodynamic driving force that promotes C–O bond cleavage compared to the Mn-unmodified catalyst surface.]]> Wed 07 Feb 2024 15:34:43 AEDT ]]> Electronics of Ba adsorbed on Ge(001) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:38112 Wed 04 Aug 2021 10:06:31 AEST ]]> Theoretical study of the initial stages of Ba growth on Si(100) substrate https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:51799 Tue 19 Sep 2023 08:55:33 AEST ]]> Giant spin splitting induced by a symmetry-braking van der Waals interaction https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:37113 Tue 18 Aug 2020 15:03:43 AEST ]]> Electronic structure of the CuCl₂ (100) surface: a DFT first-principle study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:20877 Tue 16 Oct 2018 12:09:00 AEDT ]]> An experimental and theoretical investigation on the oxidation of co over pd/c derived from the spent pd catalyst https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:46345 0/Pd+2 ratio in Pd/C which follows the order Pd/C−NaBH4>Pd/C−HCHO>Pd/C−Ascorbic acid>Pd/C−Green tea. Experimental findings of the present work also reveal that depending on the oxidation state, and moisture plays a critical role in Pd catalytic properties on the oxidation of CO. Theoretical calculations performed using Vienna ab initio Simulation Package (VASP) support the experimental observations and further confirm that the reaction proceeds through Langmuir-Hinshelwood mechanism.]]> Tue 15 Nov 2022 14:05:56 AEDT ]]> Tuning the catalytic preference of ruthenium catalysts for nitrogen reduction by atomic dispersion https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:37282 cat⁻¹ h⁻¹ and a Faradaic efficiency as high as 8.3% at a low overpotential (0.05 V vs the reversible hydrogen electrode), which is far better than that of the bulk Ru counterpart. Moreover, the Ru SAs/g-C₃N₄ displays a high stability during five recycling tests and a 12 h potentiostatic test. Density functional theory calculations reveal that compared to bulk Ru surfaces, Ru SAs/g-C₃N₄ has more facile reaction thermodynamics, and the enhanced NRR performance of Ru SAs/g-C₃N₄ originates from a tuning of the d-electron energies from that of the bulk to a single-atom, causing an up-shift of the d-band center toward the Fermi level.]]> Tue 05 Sep 2023 11:57:42 AEST ]]> Bonding and electronics of the MoTe₂/Ge interface under strain https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:30669 2) monolayer undergoes a semiconductor-to-metal transition and in this form bonds covalently to bilayers of Ge stacked in the [111] crystal direction. This gives rise to the stable bonding configuration of the MoTe2/Ge interface with the ±K valley metallic, electronic interface states exclusively of a Mo 4d character. The atomically sharp Mo layer represents therefore an electrically active (conductive) subsurface δ-like two-dimensional profile that can exhibit a valley-Hall effect. Such system can develop into a key element of advanced semiconductor technology or a novel device concept.]]> Tue 02 Apr 2019 10:32:00 AEDT ]]> Convergence rate analysis of Gaussian belief propagation for Markov networks https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:41152 Thu 28 Jul 2022 09:20:26 AEST ]]> First-principles investigation of trends in high-temperature thermochemistry of perovskite oxides https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:38247 Thu 19 Aug 2021 09:40:32 AEST ]]> Dechlorination and defluorination capability of sulfidized nanoscale zerovalent iron with suppressed water reactivity https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:39079 particle) on the physicochemical properties and the reactivity of S-nZVI remains unknown. Here, we synthesized S-nZVI via one co-sulfidation and three post-sulfidation methods to determine how different sulfur reagents and addition procedures affect the reactivity of S-nZVI for defluorination. The measured S amounts of co-sulfidized S-nZVI and post-sulfidized S-nZVI was much lower than their dose. Different sulfur reagents and sulfidation approach would affect the amount and speciation of sulfur in the particles. Sulfidation of nZVI improved the reactivity for dechlorination (up to 12-fold) and defluorination (up to 3-fold) of florfenicol (FF), but inhibited the reactivity with water (up to 31-fold). Density functional theory calculations showed that sulfidation increases the hydrophobicity of materials, and the amount and nature of sulfur affect the hydrophobicity and the number of blocked H sites. S-nZVI particles with more S2- and S22- species showed faster dechlorination and defluorination of FF. Up to ~ 45% of FF was defluorinated by S-nZVI after 15 days reaction at room temperature and pressure. The [S/Fe]particle and Fe0 content was responsible for the initial and long-term defluorination, respectively. These results suggest that S-nZVI could be a promising agent for defluorination, and the sulfur reagents and sulfidation approach would affect its properties and reactivity.]]> Thu 05 May 2022 16:35:19 AEST ]]> Simulations of graphene sheets based on the finite element method and density functional theory: comparison of the geometry modeling under the influence of defects https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:34618 Thu 04 Apr 2019 13:23:08 AEDT ]]> Doping and STM tip-induced changes to single dangling bonds on Si(0 0 1) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3388 Sat 24 Mar 2018 10:57:25 AEDT ]]> Electronic, optical and bonding properties of CaCO₃ calcite https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7720 Sat 24 Mar 2018 08:41:39 AEDT ]]> Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7791 Sat 24 Mar 2018 08:39:20 AEDT ]]> Carbonyl mediated attachment to silicon: acetaldehyde on Si(001) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:7985 Sat 24 Mar 2018 08:35:50 AEDT ]]> Phosphine dissociation and diffusion on Si(001) observed at the atomic scale https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:1229 Sat 24 Mar 2018 08:28:31 AEDT ]]> Electronic, optical and bonding properties of MgCO₃ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:9888 Sat 24 Mar 2018 08:12:47 AEDT ]]> Electronic effects of single H atoms on Ge(001) revisited https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:11328 Sat 24 Mar 2018 08:12:34 AEDT ]]> Spin-orbit and modified Becke-Johnson potential effects on the electronic properties of bulk Ge: a density functional theory study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:18271 Sat 24 Mar 2018 08:04:23 AEDT ]]> Inelastic neutron scattering and density functional theory-molecular dynamics study of Si dynamics in Ti₃SiC₂ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:20854 Sat 24 Mar 2018 08:02:54 AEDT ]]> Structural and electronic properties of chain-like structures formed by mixed PbAl dimers on Si(001) - computational DFT study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:20076 Sat 24 Mar 2018 08:00:11 AEDT ]]> Coverage-dependent molecular tilt of carbon monoxide chemisorbed on Pt{110}: a combined LEED and DFT structural analysis https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:21612 Sat 24 Mar 2018 07:59:33 AEDT ]]> Isolated benzene and dichlorobenzene on the Ge(1 0 0)-c(4 × 2) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:21069 Sat 24 Mar 2018 07:59:25 AEDT ]]> Surface electronic structure calculations using the MBJLDA potential: application to Si(111) 2 3 1 https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:20693 Sat 24 Mar 2018 07:55:39 AEDT ]]> Electronic effects of isolated halogen atoms on the Ge(001) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:21236 Sat 24 Mar 2018 07:53:03 AEDT ]]> Jumping, rotating, and flapping: the atomic-scale motion of thiophene on Cu(111) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:19341 Sat 24 Mar 2018 07:52:12 AEDT ]]> An introduction to the calculation of valence EELS: quantum mechanical methods for bulk solids https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:19315 Sat 24 Mar 2018 07:51:53 AEDT ]]> Water formation via HCl oxidation on Cu(100) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:18537 Sat 24 Mar 2018 07:50:11 AEDT ]]> 2-chlorophenol adsorption on Cu(100): first-principles density functional study https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:5224 Sat 24 Mar 2018 07:44:20 AEDT ]]> Optical properties and electronic structure of the Cu-Zn brasses https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:26812 Sat 24 Mar 2018 07:36:28 AEDT ]]> Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:27923 Sat 24 Mar 2018 07:36:08 AEDT ]]> Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:27674 Sat 24 Mar 2018 07:33:52 AEDT ]]> The effect of vacancies on the optical properties of AuAl₂ https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:25899 Sat 24 Mar 2018 07:28:17 AEDT ]]> Slab thickness effects for the clean and adsorbed Ge(001) surface with comparison to Si(001) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:25843 Sat 24 Mar 2018 07:25:57 AEDT ]]> Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:27721 Sat 24 Mar 2018 07:24:37 AEDT ]]> Applications and theoretical simulation of low-loss electron energy-loss spectra https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:4743 Sat 24 Mar 2018 07:21:06 AEDT ]]> Towards hybrid silicon-organic molecular electronics: the stability of acetone on the Si(0 0 1) surface https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3387 Sat 24 Mar 2018 07:18:56 AEDT ]]> Binding sites for SiH₂/Si(0 0 1): a combined ab initio, tight-binding, and classical investigation https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:3389 Sat 24 Mar 2018 07:18:56 AEDT ]]> General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:24746 PhDPBPh)Ni. There are four typical H₂ activation modes for LA-TM bifunctional catalysts: (1) the cis homolytic mode, (2) the trans homolytic mode, (3) the synergetic heterolytic mode, and (4) the dissociative heterolytic mode. The feature of each activation mode has been characterized by key transition state structures and natural bond orbital analysis. Among these four typical modes, (PhDPBPh)Ni catalyst most prefers the synergetic heterolytic mode (ΔG‡ = 29.7 kcal/mol); however the cis homolytic mode cannot be totally disregarded (ΔG‡ = 33.7 kcal/mol). In contrast, the trans homolytic mode and dissociative heterolytic mode are less feasible (ΔG‡ = ∼42 kcal/mol). The general mechanistic picture presented here is fundamentally important for the development and rational design of LA-TM catalysts in the future.]]> Sat 24 Mar 2018 07:11:02 AEDT ]]> Materials design and optimization for next-generation solar cell and light-emitting technologies https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:39296 Mon 29 Jan 2024 18:47:28 AEDT ]]> Hydrazine Hydrate Intercalated 1T-Dominant MoS<inf>2</inf>with Superior Ambient Stability for Highly Efficient Electrocatalytic Applications https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:50789 2 exhibits superior hydrogen evolution reaction (HER) performance than natural 2H-phase MoS2 owing to its higher electrical conductivity and abundance of active sites. However, the reported 1T-MoS2 catalysts usually suffer from extreme instability, which results in quick phase transformation at ambient conditions. Herein, we present a facile approach to engineer the phase of MoS2 by introducing intercalated hydrazine. Interestingly, the as-synthesized 1T-dominant MoS2 sample demonstrates excellent ambient stability without noticeable degradation for 3 months. Additionally, the 1T-dominant MoS2 exhibits superior electrical conductivity (∼700 times higher than that of 2H-MoS2) and improved electrochemical catalytic performance (current density ∼12 times larger than that of 2H-MoS2 at an overpotential of 300 mV vs the reversible hydrogen electrode, RHE). Through experimental characterizations and density functional theory (DFT) calculation, we conclude that the stabilization of the metallic phase could be attributed to the electron donation from hydrazine molecules to the adjacent Mo atoms. The phase control strategy in this work provides a guideline to develop other highly efficient and stable two-dimensional (2D) electrocatalysts.]]> Mon 29 Jan 2024 18:35:21 AEDT ]]> Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: a review https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:46090 Mon 29 Jan 2024 18:03:08 AEDT ]]> Quantum chemical investigation of the growth and chemistry of graphene https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:33900 Mon 23 Sep 2019 13:35:32 AEST ]]> Performance of DFT for C-₆₀ isomerization energies: a noticeable exception to Jacob's ladder https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:41901 Mon 15 Aug 2022 14:08:26 AEST ]]> Isolated Pb adstructures on Ge(1 0 0) slabs with variable thickness https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:52667 Fri 20 Oct 2023 09:23:57 AEDT ]]> Suppressed and enhanced spin polarization in the 1ML-Pb/Ge(1 1 1)-1 x 1 system https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:48042 3/T4) or completely suppressed (T1). It is also shown that for the former the bonding configuration facilitates an emergence of unquenched orbital angular momentum L along -K-M direction, which then lifts the spin degeneracy of the electronic states through the spin-orbit coupling (SOC) of electrons in Pb. Along with the DFT data, we present a complementary analysis conducted withing the orbital Rashba framework, which provides an additional insight into the SOC-induced splitting.]]> Fri 17 Feb 2023 12:22:55 AEDT ]]> Reaction paths of phosphine dissociation on silicon (001) https://novaprd-lb.newcastle.edu.au/vital/access/manager/Repository/uon:27791 Fri 10 Nov 2023 15:45:45 AEDT ]]>