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On the thermodynamically stable amorphous phase of polymer-derived silicon oxycarbide.

ABSTRACT: A model for the thermodynamic stability of amorphous silicon oxycarbide (SiCO) is presented. It builds upon the reasonably accepted model of SiCO which is conceived as a nanodomain network of graphene. The domains are expected to be filled with SiO2 molecules, while the interface with graphene is visualized to contain mixed bonds described as Si bonded to C as well as to O atoms. Normally these SiCO compositions would be expected to crystallize. Instead, calorimetric measurements have shown that the amorphous phase is thermodynamically stable. In this article we employ first-principles calculations to estimate how the interfacial energy of the graphene networks is favorably influenced by having mixed bonds attached to them. We analyze the ways in which this reduction in interfacial energy can stabilize the amorphous phase. The approach highlights how density functional theory computations can be combined with the classical analysis of phase transformations to explain the behavior of a complex material. In addition we discover a two-dimensional lattice structure, with the composition Si2C4O3 that is constructed from a single layer of graphene congruent with silicon and oxygen bonds on either side.

SUBMITTER: Yu L

PROVIDER: S-EPMC4588588 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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Graphene nanoplatelets as nanofillers in mesoporous silicon oxycarbide polymer derived ceramics.

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Rapid and damage-free outgassing of implanted helium from amorphous silicon oxycarbide.

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Project description:Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interaction is attractive, leading to enrichment of aggregated SiC4 tetrahedral units; with hydrogen, the C-C interaction is repulsive, leading to enrichment of randomly distributed SiCO3 tetrahedral units. Our results suggest that conflicting experimental characterizations of C distributions may be due to differing amounts of H present in the samples investigated. Our work also opens a path for tailoring the properties of SiOC by using the total H content to control the C distribution.

| S-EPMC4535037 | biostudies-other

Silicon Oxycarbide and Silicon Oxycarbonitride Materials under Concentrated Solar Radiation.

Project description:The potential application of silicon oxycarbonitride (SiOCN), silicon oxycarbide (SiOC) and silicon oxycarbide-SiC (SiOC-SiC) for photothermal devices such as volumetric solar absorbers has been studied evaluating the response to thermal shock from a Fresnel lens. The accelerated ageing test comprises fast heating (32 °C min-1) and cooling rates (27 °C min-1) from 100 to 1000 °C and dwelling times of 10 min. Porous materials (SiOCNp and SiOCp) failed the thermal shock tests; they were massively degraded by the formation of a large depression in the focus of solar radiation. Dense materials (SiOCd and SiOC-SiCd) withstood 100 cycles of thermal shock ageing tests due to the formation of a protective silica layer. The absorptance values for dense materials remained fairly constant before and after thermal shock tests: from 94.5 to 94.3% for SiOCd and from 93.3 to 93.3% for SiOC-SiCd. These preliminary studies indicate their potential for high-temperature solar receiver applications.

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Amorphous-Amorphous Phase Separation in API/Polymer Formulations.

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Project description:Herein we present a study on polymer-derived silicon oxycarbide (SiOC)/graphite composites for a potential application as an electrode in high power energy storage devices, such as Lithium-Ion Capacitor (LIC). The composites were processed using high power ultrasound-assisted sol-gel synthesis followed by pyrolysis. The intensive sonication enhances gelation and drying process, improving the homogenous distribution of the graphitic flakes in the preceramic blends. The physicochemical investigation of SiOC/graphite composites using X-ray diffraction, 29Si solid state NMR and Raman spectroscopy indicated no reaction occurring between the components. The electrochemical measurements revealed enhanced capacity (by up to 63%) at high current rates (1.86 A g-1) recorded for SiOC/graphite composite compared to the pure components. Moreover, the addition of graphite to the SiOC matrix decreased the value of delithiation potential, which is a desirable feature for anodes in LIC.

| S-EPMC7578959 | biostudies-literature

Triple-junction hybrid tandem solar cells with amorphous silicon and polymer-fullerene blends.

Project description:Organic-inorganic hybrid tandem solar cells attract a considerable amount of attention due to their potential for realizing high efficiency photovoltaic devices at a low cost. Here, highly efficient triple-junction (TJ) hybrid tandem solar cells consisting of a double-junction (DJ) amorphous silicon (a-Si) cell and an organic photovoltaic (OPV) rear cell were developed. In order to design the TJ device in a logical manner, a simulation was carried out based on optical absorption and internal quantum efficiency. In the TJ architecture, the high-energy photons were utilized in a more efficient way than in the previously reported a-Si/OPV DJ devices, leading to a significant improvement in the overall efficiency by means of a voltage gain. The interface engineering such as tin-doped In2O3 deposition as an interlayer and its UV-ozone treatment resulted in the further improvement in the performance of the TJ solar cells. As a result, a power conversion efficiency of 7.81% was achieved with an open-circuit voltage of 2.35 V. The wavelength-resolved absorption profile provides deeper insight into the detailed optical response of the TJ hybrid solar cells.

| S-EPMC4239567 | biostudies-literature

Reorganization from Kinetically Stable Aggregation States to Thermodynamically Stable Nanotubes of BINOL-Derived Amphiphiles in Water.

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Zirconium Oxycarbide: A Highly Stable Catalyst Material for Electrochemical Energy Conversion.

Project description:Metal carbides and oxycarbides have recently gained considerable interest due to their (electro)catalytic properties that differ from those of transition metals and that have potential to outperform them as well. The stability of zirconium oxycarbide nanopowders (ZrO0.31 C0.69 ), synthesized via a hybrid solid-liquid route, is investigated in different gas atmospheres from room temperature to 800?°C by using in-situ X-ray diffraction and in-situ electrical impedance spectroscopy. To feature the properties of a structurally stable Zr oxycarbide with high oxygen content, a stoichiometry of ZrO0.31 C0.69 has been selected. ZrO0.31 C0.69 is stable in reducing gases with only minor amounts of tetragonal ZrO2 being formed at high temperatures, whereas it decomposes in CO2 and O2 gas atmosphere. From online differential electrochemical mass spectrometry measurements, the hydrogen evolution reaction (HER) onset potential is determined at -0.4?VRHE . CO2 formation is detected at potentials as positive as 1.9?VRHE as ZrO0.31 C0.69 decomposition product, and oxygen is anodically formed at 2.5?VRHE , which shows the high electrochemical stability of this material in acidic electrolyte. This peopwery makes the material suited for electrocatalytic reactions at anodic potentials, such as CO and alcohol oxidation reactions, in general.

| S-EPMC6900196 | biostudies-literature

Prediction of new thermodynamically stable aluminum oxides.

Project description:Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase. Inspired by these observations, we have explored the possibility of the formation of new chemical compounds in the system Al-O. Using the variable-composition structure prediction algorithm USPEX, in addition to the well-known Al2O3, we have found two extraordinary compounds Al4O7 and AlO2 to be thermodynamically stable in the pressure ranges 330-443 GPa and above 332 GPa, respectively. Both of these compounds at the same time contain oxide O(2-) and peroxide O2(2-) ions, and both are insulating. Peroxo-groups are responsible for gap states, which significantly reduce the electronic band gap of both Al4O7 and AlO2.

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