The Beneficial Impact of Mineral Content in Spent-Coffee-Ground-Derived Hard Carbon on Sodium-Ion Storage.

The key technological implementation of sodium-ion batteries is converting biomass-derived hard carbons into effective anode materials. This becomes feasible if appropriate knowledge of the relations between the structure of carbonized biomass products, the mineral ash content in them, and Na storage properties is gained. In this study, we examine the simultaneous impact of the ash phase composition and carbon structure on the Na storage properties of hard carbons derived from spent coffee grounds (SCGs). The carbon structure is modified using the pre-carbonization of SCGs at 750 °C, followed by annealing at 1100 °C in an Ar atmosphere. Two variants of the pre-carbonization procedure are adopted: the pre-carbonization of SCGs in a fixed bed and CO2 flow. For the sake of comparison, the pre-carbonized products are chemically treated to remove the ash content. The Na storage performance of SCG-derived carbons is examined in model two and three Na-ion cells. It was found that ash-containing carbons outperformed the ash-free analogs with respect to cycling stability, Coulombic efficiency, and rate capability. The enhanced performance is explained in terms of the modification of the carbon surface by ash phases (mainly albite) and its interaction with the electrolyte, which is monitored by ex situ XPS.

Characteristics of the Frustrated Lewis Pairs (FLPs) on the Surface of Albite and the Corresponding Mechanism of H2 Activation.

The characteristics of frustrated Lewis pairs (FLPs) on albite surfaces were analyzed with density functional theory, and the reaction mechanism for H2 activation by the FLPs was studied. The results show that albite is an ideal substrate material with FLPs, and its (001) and (010) surfaces have the typical characteristics of FLPs. In the case of H2 activation, the interaction between the HOMO of H2 and the SOMO of the Lewis base and the electron acceptance characteristics of the Lewis acid are the key factors. In fact, the activation energy of H2 is the required activation energy from the ground state to the excited state, and once the excited state is produced, the dissociative adsorption of H2 will occur directly. This study provides a new ideas and a reference for research on the construction of novel solid FLPs catalysts using ultramicro channel materials.

Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations.

CONTEXT: Based on the first-principles calculations, this paper investigates the structural, elastic, electronic, and optical properties of albite and kaolinite, respectively. It is determined that both of them show structural stability, mechanical stability, and brittleness by calculating formation enthalpy, phonon dispersion, elastic, and mechanically relevant properties. Both materials are insulators with an indirect bandgap. By calculating the TDOS and PDOS, the main characteristics of the electronic structure of NaAlSi3O8 come from O-2p and Si-3p states, O-2p, and Al-3p states hybridization, similar to Al4[Si4O10](OH)8. The covalence of Si-O bonds in NaAlSi3O8 is greater than Al-O bonds, and the covalent property sequence of Si-O bands in NaAlSi3O8 is Si2-O3 > Si1-O4 > Si2-O2 > Si1-O8 > Si1-O6 > Si3-O2 > Si3-O4. The optical anisotropy of NaAlSi3O8 and Al4[Si4O10](OH)8 is analyzed. METHODS: First-principles density functional theory (DFT) calculation was carried out by the CASTEP computer program. The GGA-PW91 exchange-correlation was used. The energy convergence tolerance, the maximum force, and the maximum displacement were set in the calculation.

Nonoxidative Coupling of Methane to Produce C2 Hydrocarbons on FLPs of an Albite Surface.

The characteristics of active sites on the surface of albite were theoretically analyzed by density functional theory, and the activation of the C-H bond of methane using an albite catalyst and the reaction mechanism of preparing C2 hydrocarbons by nonoxidative coupling were studied. There are two frustrated Lewis pairs (FLPs) on the (001) and (010) surfaces of albite; they can dissociate H2 under mild conditions and show high activity for the activation of methane C-H bonds. CH4 molecules can undergo direct dissociative adsorption on the (010) surface, whereas a 50.07 kJ/mol activation barrier is needed on the (001) surface. The prepared albite catalyst has a double combination function of the (001) and (010) surfaces; these surfaces produce a spillover phenomenon in the process of CH4 activation reactions, where CH3 overflows from the (001) surface with CH3 adsorbed on the (010) surface to achieve nonoxidative high efficiently C-C coupling with an activation energy of 18.51 kJ/mol. At the same time, this spillover phenomenon inhibits deep dehydrogenation, which is conducive to the selectivity of the C2 hydrocarbons. The experimental results confirm that the selectivity of the C2 hydrocarbons is maintained above 99% in the temperature range of 873 K to 1173 K.

Histology, prevalence, and environmental sources for pulmonary silicates depositions in domestic and wild animals.

The source and significance of pulmonary silicate crystals in animals and people are poorly understood. To estimate the prevalence and characterize the pulmonary crystalline material in animals from St. Kitts, tissue samples from dogs, horses, cattle, sheep, goats, pigs, chickens, mongooses, and monkeys were examined by light microscopy, scanning electron microscopy with energy-dispersive x-ray analysis (SEM/EDXA), and x-ray diffraction. Crystalline material was seen in 201 of 259 (77.6%) lung samples as perivascular and interstitial accumulations of heterogeneous crystalline particulate material, free or within macrophages (silicate-laden macrophages [SLMs]), mostly lacking evidence of chronic inflammation or fibrosis. The crystalline material was birefringent, basophilic on acid-fast, and composed of silicas on SEM/EDXA. Mongooses (100%) and monkeys (98%) had the highest prevalence of SLM, followed by cattle and chickens. Lesions were graded on a 3-point scale based on the histologic location and extent of silicates and SLM and were significantly more severe in mongooses (median = 3) than in monkeys (median = 2), dogs (median = 2), and chickens (median = 1). On EDXA, the crystalline material from lungs, air, and topsoil was composed of silicon, oxygen, aluminum, and iron, with a particulate matter size between 2.5 and 10 µm. We hypothesize Saharan dust, volcanic ash, topsoil, and rock quarry dust are potential sources of siliceous dust inhalation and SLM accumulations lacking chronic inflammation (silicosis); dust generation may be potentiated by road vehicle or wind suspension. Future investigations are warranted on the role of silicate inhalation and respiratory comorbidities in people, with monkeys, mongooses, or chickens serving as possible sentinels for exposure.

Sol-gel synthesis of nano-scale, end-member albite feldspar (NaAlSi3O8).

Feldspars are the most abundant minerals in the Earth's crust, and are also important constituents of many lunar rocks and some stony meteorites. Albite (NaAlSi3O8) makes up the sodium corner of the feldspar ternary diagram (KAlSi3O8 - NaAlSi3O8 - CaAl2Si2O8) and connects the alkali-feldspar and plagioclase binary joins. Synthesis of albite, however, has long been a problem, even at high temperatures and even at high pressures when dry. In fact, most successful syntheses require the combination of high-pressure, high-temperature, and hydrothermal environments. This paper presents a sol-gel method of albite synthesis that requires hydrothermal processing followed by high-temperature recrystallization, but no high-pressure environments. This has the advantage of allowing synthesis of relatively large amounts of material and controlled elemental substitutions.

A Novel Adsorbent Albite Modified with Cetylpyridinium Chloride for Efficient Removal of Zearalenone.

Zearalenone (ZEN) is a non-steroidal estrogenic mycotoxin and constitutes a potential health threat to humans and livestock. This study aimed to explore the potential of albite modified by the cationic surfactant cetylpyridinium chloride (CPC) as ZEN adsorbent. The organoalbite (OA) was characterized by SEM analysis, XRD analysis, FTIR spectroscopy, thermal analysis, and BET gas sorption measurement. In vitro adsorption of ZEN by OA was carried out by simulating the pH conditions of the gastrointestinal tract. The characterization results showed that the surface of OA changed from hydrophilic to hydrophobic after modification. Adsorption kinetic studies showed that ZEN adsorption behavior of OA occurred by chemisorption. The equilibrium adsorption data fitted well with the Langmuir isotherm, indicating that the adsorption process of ZEN by OA was monolayer. The maximum adsorption capacity (qm) values of OA for ZEN were 10.580 and 9.287 mg/g at pH 7 and pH 3, respectively. In addition, OA had a low desorption rate (about 2%), and co-existing amino acids (i.e., Lys and Met), vitamins (i.e., VB1 and VE), and minerals (i.e., Fe2+ and Ca2+) did not affect the removal of ZEN. These results demonstrate that OA could be a promising mycotoxin adsorbent for removing the hydrophobic, weakly polar ZEN.

[Comparation of Toxic Effect of Silicious Mineral Dusts on Lung Epithelial A549 Cells].

Considering the high contents of minerals and the potential health risk of mineral dusts to human and the environment, this paper was aimed to figure out the toxic effect and mechanism of four common mineral particles (quartz, albite, sericite, and montmorillonite). Cytotoxicity assays for cell viability (MTT assay), membrane integrity (LDH assay), oxidative stress (H2O2 assay) and inflammatory cytokines (TNF-α and IL-6 assay) were applied. The results showed the influence of these mineral particles on A549 cell viability followed the order of momtmorillonite > cericite≥quartz > albite. There was no obvious relation between cell viability and the content of SiO2, however, good linear correlation with the content of iron, and the cytotoxicity of mineral dusts was strengthened with increasing iron content. Mineral dusts generated H2O2 in cell or cell-free systems. In particular, H2O2 exhibited a linear correlation with the iron content, which meant that iron in the mineral dusts played an important role in the generation of reactive radical. Among those samples, oxidative stress induced by montmorillonite was distinctly stronger, while there was negligible influence induced by quartz and albite. Besides, all the tested samples induced damage to A549 cell membrane, and triggered the release of TNF-α or IL-6, but differed by the kinds of mineral dusts. In conclusion, composition and structure directly affected, but were not the only factors that contributed to the biological activity of mineral dusts, the evaluation of cell viability, membrane damage, free radicals and inflammatory reaction induced by mineral dusts should take the external morphology, surface active groups, solubility, adsorption and ion exchange properties into consideration.

First-principles investigation of the lattice vibrations in the alkali feldspar solid solution.

The heat capacities of Al, Si ordered alkali feldspars of different Na, K compositions were calculated using the density functional theory. The effect of the Na, K distribution, if random, ordered or clustered, on the resulting heat capacity was investigated on different cells with Ab50Or50 composition. For all compositions and distributions studied, the excess heat capacity of mixing is positive at low temperatures with a maximum at ~60 K. This produces an increasing excess vibrational entropy that reaches a constant value above ~200 K. The amount of the excess heat capacity of Ab50Or50, however, depends on the Na, K distribution. Best agreement with measured excess heat capacities is achieved, if the distribution of Na and K is either ordered or clustered. The positive excess heat capacities can be attributed to a strong softening of the acoustic and the lowest optical modes related to a strong increase of Na-O bond lengths in samples with intermediate compositions. The softening of the lowest optical mode is, however, not reflected by thoroughly measured literature IR data. Comparing calculated and measured IR spectra suggests that the resolution of the measured spectra was insufficient for detecting the lowest IR-active modes.

The transformation of nepheline and albite into sodalite in pegmatitic mariupolite of the Oktiabrski Massif (SE Ukraine).

Sodalite, Na8Al6Si6Cl2, from a pegmatitic variety of mariupolite in the Oktiabrski Massif (SE Ukraine) was studied using electron microprobe, electron microscopy, spectroscopic cathodoluminescence and Raman techniques to determine its growth history during the evolution of the host rock. Three generations of the mineral were distinguished: (1) the oldest forms patches with a pink-violet cathodoluminescence colour, (2) a younger one, with a dark blue colour, forms the matrix of the crystals, and (3) the youngest generation forms veins with light blue cathodoluminescence in the older sodalite generations; all are undoubtedly secondary phases formed during the post-magmatic evolution of the host rock. The close spatial association of the sodalite with coexisting albite, nepheline, natrolite and K-feldspar, forming inclusions in each other, and the embayed contacts of sodalite with nepheline and albite, and the patchy appearance of sodalite under CL, together suggest that the two older sodalite varieties formed from the conversion of nepheline and albite under the action of Na-, Cl- and Al-bearing, but Si undersaturated basic fluids released during cooling of the host. The excess of SiO2 (aq.) released as a result of albite metasomatism could be accommodated by natrolite occurring as tiny inclusions within the sodalite crystals. The youngest, veinlet, generation was probably formed via a fluid-mediated dissolution-recrystallization process, perhaps simultaneously with the coexisting veins of natrolite.

Chemical bonding and electronic structures of microcline, orthoclase and the plagioclase series by X-ray photoelectron spectroscopy.

A detailed analysis was undertaken of the X-ray photoelectron spectra obtained from microcline, orthoclase and several samples of plagioclase with varying Na/Ca ratio. Comparison of the spectra was made based on the chemical bonding and structural differences in the Al- and Si-coordination within each specimen. The spectra for Si 2p and Al 2p vary with the change in symmetry between microcline and orthoclase, while in plagioclase an increase in Al-O-Si linkages results in a small but observable decrease in binding energy. The overall shapes of the O 1s peaks observed in all spectra are similar and show shifts similar to those observed for Si 2p and Al 2p. The lower-VB spectra for microcline and orthoclase are similar intermediate between α-SiO2 and α-Al2O3 in terms of binding energies. In the plagioclase series increasing coupled substitution of Na and Si for Ca and Al results in a change of the overall shape of the spectra, showing a distinct broadening associated with the presence of two separate but overlapping bands similar to the 21 eV band observed for quartz and the 23 eV band observed for corundum. The bonding character for microcline and orthoclase is more covalent than that of α-Al2O3, but less than that of α-SiO2. In contrast, the plagioclase samples show two distinct bonding characters that are comparable with those of α-SiO2 and α-Al2O3.

Study of luminescence, color and paramagnetic centers properties of albite.

A sample of natural albite, NaAlSi3O8, from the state of Minas Gerais, Brazil, has been investigated. The mineral is a solid solution of K-feldspar (4600 ppm--K) and Ca-feldspar (1100 ppm--Ca). The TL spectra of natural and the pre-annealed at high temperature albite presented a very intense band around 275 nm and weaker bands around 400 and 560 nm. Other TL properties have been investigated through monochromatic (275 nm and 400 nm) glow curves. The EPR spectrum measured at low temperature (77K) shows the typical 11 lines signal due to Al-O(-)-Al center superposed on Fe(3+) signal around g=2.0. The EPR spectra above 260 K show only g=2.0 signal due to Fe(3+) ions.