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70 results for “Metal ions”
Dataset of "Thermal Stability of Valuable Metals in Lithium-Ion Battery Cathode Materials: Temperature Range 100-400 °C"
<p>Lithium is crucial in lithium-ion batteries (LIBs), serving as a main component of the electrolyte and cathode. Elements such as cobalt, nickel, and manganese are also vital for high performance, energy density, and stability. This study aimed to examine the behaviour of end- of-life cathode material (LiNi0.6Mn0.2Co0.2O2) and its valuable metals after exposure to temperatures between 100 and 400 °C, comparing it with untreated material. The lithium content cannot be reliably determined by conventional analytical methods, so inductively coupled plasma optical emission spectroscopy (ICP-OES) was chosen for this purpose. For ICP-OES measurements, samples were dissolved in different solvents for a specified time, and the concentrations of lithium, nickel, manganese, and cobalt were measured. From the measured values, their theoretical yields were calculated. Due to the annealing at given temperatures and subsequent dissolution, this step can be considered as the first stage of the pyrometallurgical- hydrometallurgical process used in battery recycling. The study was complemented by further analyses to monitor the effect of annealing temperatures on the properties of the material. Based on the results, it was found that the highest theoretical yield in this temperature range was for material annealed at 400 °C and dissolved in 20% nitric acid for 4 hours.</p>
Dataset for the publication: First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries
<p>This dataset contains the input and output files from the calculation of the atomistic properties of metallic magnesium, such as bulk, surface, adsorption, and diffusion properties.</p> <p>The discussion of the results were published in the ChemSusChem article: 'First-principles studies on the atomistic properties of metallic magnesium as anode material in magnesium-ion batteries' (<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>). A preprint of the publication is further available under: <a href="http://doi.org/10.26434/chemrxiv-2022-qz055">https://doi.org/10.26434/chemrxiv-2022-qz055</a>.</p> <p>All calculations were performed using the density function theory code Vienna <em>ab initio</em> simulation package (VASP).</p> <p>The dataset contains all raw data for the performed convergence studies and calculated bulk-, surface-, adsorption-, and diffusion properties. An overview of the folder structure of the Zip archive, more precisely in which folders the data for the respective figures or tables of the underlying publication (<a href="https://doi.org/10.1002/cssc.202200414">https://doi.org/10.1002/cssc.202200414</a>) are stored, is provided in the following table:</p> <table> <tbody> <tr> <td>Convergence_study</td> <td>Figure S1</td> </tr> <tr> <td>Bulk_properties</td> <td>Table S3</td> </tr> <tr> <td>Surface_properties</td> <td>Table 1, Table 2, Figure 1, Table S5</td> </tr> <tr> <td>Adsorption_properties</td> <td>Monomer: Table S6; Dimer: Table 4, Table 5, Table 6; Islands: Figure S5, Table S9</td> </tr> <tr> <td>Diffusion_properties</td> <td>Table 3, Table 7, Table 8, Table 9, Table 10, Table 11, Table 12, Figure 13, Figure 14, Table S7, Table S8, Table S10 Table S11, Figure S4, Figure S7, Figure S9</td> </tr> </tbody> </table> <p> </p>
Trace metal, ion, and nutrient concentrations in aeolian samples subjected to experimental freeze-thaw cycles, collected from Taylor Valley, McMurdo Dry Valleys, Antarctica (2013-2016)
This data package contains measurements of trace metal, ion, and nutrient concentrations in aeolian samples collected from several locations throughout Taylor Valley in the McMurdo Dry Valleys of Antarctica during the 2013-2014, 2014-2015, and 2015-2016 austral summers. Samples were collected by the McMurdo Dry Valleys Long Term Ecological Research Program (MCM LTER) using Big Spring Number Eight (BSNE) isokinetic wind samplers located at Explorer’s Cove, Lake Fryxell at F6, East Lake Bonney, and Taylor Glacier. Samples were then subjected to experimental freeze-thaw cycles in a controlled laboratory setting to simulate supraglacial weathering processes and then analyzed to understand how freeze-thaw cycles affect nutrient, ion, and trace metal concentrations over time.
Supplementary files for "Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI=Na, K and MIII=Cr, Al) Heterometallic Perovskites"
<p>DFT optimised structures and phonon data of [C<sub>2</sub>H<sub>5</sub>NH<sub>3</sub>] (ethylamonium, EtA) based formate perovskites EtANaCr, EtANaAl and EtAKCr. The zip-files Phonons-XXX contain the calculated force constants, the frequencies at the gamma point, the calculated density of states and the thermal properties.</p>
Mining minerals and critical raw materials from bittern: Understanding metal ions fate in saltwork ponds
<p>Seawater represents a potential resource for raw materials extraction. Although NaCl is the most representative mineral<br> extracted other valuable compounds such as Mg, Li, Sr, Rb and B and elements at trace level (Cs, Co, In, Sc, Ga and<br> Ge) are also contained in this “liquid mine”. Most of them are considered as Critical Raw Materials by the European<br> Union. Solar saltworks, providing concentration factors of up-to 20 to 40, offer a perfect platform for the development<br> of minerals and metal recovery schemes taking benefit of the concentration and purification achieved along the evaporation<br> saltwork ponds.<br> However, the geochemistry of these elements in this environment has not been yet thoroughly evaluated. Their knowledge<br> could enable the deployment of technologies capable to achieve the recovery of valuable minerals. The high ionic<br> strengths expected (0.5–7 mol/kg) and the chemical complexity of the solutions imply that only numerical geochemical<br> codes, as PHREEQC, and the use of Pitzer model to estimate the activity coefficients of the different species in solution<br> can be adopted to provide valuable description of the systems.<br> In the present work, for the first time, PHREEQC Pitzer code database was extended to include the target minor and<br> trace elements using Trapani saltworks (Sicily, Italy) as a case study system. The model was able to predict: i) the purity<br> in halite and the major impurities contained, mainly Ca,Mgand sulphate species; ii) the fate of minor components as B,<br> Sr, Cs, Co, Ge and Ga along the evaporation ponds. The results obtained pose a fundamental step in critical raw materials<br> mining from seawater brine, for process intensification and combination with desalination.</p>
Data associated to the manuscript "Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors"
<p>Supporting data for the article:</p> <p>Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS<sub>2</sub> Supercapacitors</p> <p>Sheng Bi, Salanne Mathieu, <em>ACS Nano</em>, 2022</p> <p>https://pubs.acs.org/doi/10.1021/acsnano.2c07272</p> <p>The folders <em>slab </em>and <em>slit</em> contain typical MetalWalls input files used to perform the simulations for two electrode geometries.</p>
Dataset for "Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3"
<p>Raw solid-state NMR and XRD data for "Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl3"</p>
Data from the paper "Porphyrin central metal ion driven self-assembling in heterogeneous ZnTPP – CoTPP films grown on Fe(001)-p(1 × 1)O"
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Oxidation of L-leucine amino acid initiated by HO● radical - Are transition metal ions an enhancement factor?
<p class="MsoNormal"><span><span>Hydroxyl radical (HO<sup>●</sup>) formation initiated by the Fenton-type reactions of Fe and Cu complexes of L-leucine (Leu) amino acid, as well as its oxidation reaction by HO<sup>●</sup> were computationally investigated by using the density functional theory (DFT) method at the M05-2X/6-311++G(3df,2pd)//M05-2X/6-311++G(d,p) level of theory in the aqueous phase. The results showed that dipole-salt is the main form of Leu in the physiological condition. Leu exhibits high chelating potential towards both Fe(III)/Fe(II) and Cu(II)/Cu(I) ions with the most favorable coordinating positions at two oxygen atoms of the –COO functional groups. Furthermore, the Leu-ions complexes show a high risk of HO<sup>●</sup> formation <em><span>via</span></em> Fenton-like reactions, especially when ascorbate anion exists in the environment as a reducing agent. Finally, the oxidation reaction of L-leucine by HO<sup>●</sup> demonstrated a relatively high overall apparent reaction rate – </span><em><span>k<sub>overall</sub></span></em><span><span> being 1.18 × 10<sup>9</sup> M<sup>-1</sup>s<sup>-1</sup>,</span><span> </span><span>in which</span><span> </span><span>formal hydrogen transfer (FHT) reactions of the dipole-salt form occur as the primary mechanism. Consequently, the Leu oxidation by HO<sup>●</sup> radical can be promoted by the Fenton-reaction enhancement of its transition metal complexes.</span></span></span></p>
Raw NMR data for two constructs of the 8-17 DNAzyme in presence of diferent metal ion cofactors.
<p>The provided NMR dataset contains mainly spectra collected for a unimolecular 8-17 DNAzyme construct, featuring shortened substrate-binding arms: 5'-CGC CGG GGT CGA AGA CTG CCA GCG GCT CGA CGG CG-3' (labelled 8-17 short or GTC within the dataset). The spectra are provided for a number of different experimantal conditions:</p> <p>1) in the presence of both Zn2+ and Na+ (conditions used for structure determination)</p> <p>2) in the presence of Zn2+</p> <p>3) in the presence of Na+</p> <p>4) in the presence of Mg2+</p> <p>5) in the presence of Pb2+</p> <p>6) in the presence of both Zn2+ and Na+(Zn2+ titration to a sample initially containing only Na+)</p> <p>In addition 1H NMR titrations were also recorded for the 8-17 DNAzyme construct, used in the previous crystallographic study (labeled 'crystalo' within the dataset). Titrations using Zn2+, Na+, Mg2+ an Pb2+ are provided.</p>
Integrating diffusion dialysis for sustainable acid recovery from ion exchange regeneration stages: Characterization of metal and non-metal ions migration
<p>Seawater mining presents a potential option for recovering the European Union’s Critical Raw Materials (CRMs), but direct extraction from seawater is challenging due to their low concentrations, as most of them are Trace Elements (TEs) (at levels of mg/L or μg/L). Saltworks <em>bitterns </em>(ultraconcentrated brines resulting from the sea salt production process) offer an alternative solution, naturally concentrated up to 40 times more than seawater. These bitterns can be further processed with chelating Ion Exchange (IX) sorbents to selectively extract TEs. However, this process requires an acidic elution stage with strong acids, followed by neutralization, to recover TEs through precipitation, demanding extensive chemicals consumption. Diffusion Dialysis (DD) could be used to recover the excess acid without external reagents, using an acid-resistant Anion Exchange Membrane (AEM). This study evaluates DD through batch and once-through tests for acid recovery from simulated IX eluate generated in the elution stage of TEs (B, Ga, Ge, Co, Sr) recovery from saltworks bitterns.<br>Batch tests achieved high recoveries for HCl (45–50 %) and H2SO4 (30–37 %), being the theoretical maximum attainable recovery equal to 50 %. B and Ge only partially permeated through the membrane (82 % rejection) by a diffusion mechanism in their neutral form (H3BO3(aq), H4GeO4(aq)). Ga, Co and Sr, in cationic form, were highly rejected (>96 %). Permeability followed the order Ga < Sr < Co ≪ Ge < B, due to the relevant charge and size. HCl permeability correlated linearly with concentration, while H2SO4 was inversely proportional. Once-through tests showed higher acid (74 % HCl, 62 % H2SO4) and oxoacid (66 % H3BO3(aq), 52 % H4GeO4(aq)) recovery at a low specific flow rate, or apparent flux, (0.38 L/(m^2⋅h)) due to increased residence time. Water to acid flow rate ratios did not affect species transport when an excess of water was guaranteed. Conversely, an influence was observed when the ratio was below 1, with a minimum at 0.18, where a very low passage of species was observed due to the reduced dilution volume of the dialysate solution (water). A 1D transport model, incorporating the solutes permeabilities determined experimentally, effectively described the system performance, especially for HCl and B, albeit slightly overestimating the other TEs’ transport.</p>
Ion-specific water structures at a metal surface and its effect on the hydrogen production
<p>Here lies the tabulated data used to create the Figures for the Nature Communications manuscript NCOMMS-23-54843A titled "Ion-specific water structures at a metal surface and its effect on the hydrogen production".</p>
HPTLC Data of "Metal Ion Cofactors Modulate Integral Enzyme Activity By Varying Differential Membrane Curvature Stress"
<p>Lipid hydrolysis by the integral membrane protein OmpLA (outer membrane phospholipase). The enzymatic degradation of the proteoliposomes was determined by TLC. After lipid extraction against organic solvent (2:1 vol/vol chloroform/methanol) based on the Folch extraction method, the samples were spotted on a silica plate (Sigma-Aldrich, Steinheim, Germany) with the automatic TLC sampler 4 (CAMAG, Muttenz, Switzerland). The mobile phase in the developing chamber was a solvent mixture composed of 32.5:12.5:2 vol/vol/vol CHCl_3/MeOH/H_2O. After drying, the plate was immersed in a developing bath (5.08 g MnCl_2 dissolved in 480 ml H_2O, 480 ml EtOH and 32 ml H_2SO_4), which is sensitive to double bonds, and dried for 15 min at 120°C. To quantify the lipid concentrations the plate was scanned with the TLC scanner 3 (CAMAG, Muttenz, Switzerland) and further analyzed with WinCats software.</p> <p>Lipids:</p> <ul> <li>1-palmitoyl-2-oleoyl-<em>sn</em>-glycero-3-phosphocholine (POPC)</li> <li>1-palmitoyl-2-oleoyl-<em>sn</em>-glycero-3-phosphoethanolamine (POPE)</li> <li>1-palmitoyl-2-oleoyl-<em>sn</em>-glycero-3-phosphoglycerol (POPG)</li> </ul>
Effect of ion-specific water structures at metal surfaces on hydrogen production
<p>Here lies the tabulated data used to create the Figures for the Nature Communications manuscript NCOMMS-23-54843B titled "Effect of ion-specific water structures at metal surfaces on hydrogen production".</p>
Dataset of "Thermal Stability of Valuable Metals in Lithium-Ion Battery Cathode Materials: Temperature Range 500-800 °C"
<p>Examination of the cathode part of a lithium-ion battery, which is composed of NMC spinel 622 (LiNi0.6Mn0.2Co0.2O2), and investigation of its stability during annealing at temperatures ranging from 500-800 °C. Determination of valuable metals (Li, Ni, Mn and Co) after exposure to temperatures from 500 to 800 °C using ICP-OES analysis. The correlation between element stability and the temperature of PVDF release, a binder in cathodes, was demonstrated by DTA. SEM-EDS performed local chemical analysis. XRD characterised the crystalline structures of the original material and changes after annealing at 800 °C. This work builds on Part I, which focusses on the thermal stability of the material in lower temperature ranges. This research aimed to gain a deeper understanding of the pyrometallurgical aspect of the recycling process and identify the ideal annealing temperature for maximising the recovery of valuable metals. </p>
Metal-organic framework optical thermometer based on Cr3+ ions luminescence - data
<p><strong>Project NCN SONATA 16 2020/39/D/ST5/01289<br><br>Experimental data:</strong> Raman and diffuse reflectance spectra, band gap and crystal field strength, decay profiles and lifetimes, temperature-dependent luminescence and emission maps, thermometric parameters, exemplary system’s luminescent characteristics, unit cell characteristics, powder XRD data, Kubelka-Munk function with band gap estimation, excitation and emission spectra, stability of PL</p>
Revisiting the HO●-initiated oxidation of L-proline amino acid in the aqueous phase – Influence of transition metal ions
<p>The oxidation of L-proline (Pro) by HO<sup>●</sup> radical in water and the influence of transition metal ions on this process has been revisited by using the density functional theory (DFT) method at the M05-2X/6-311++G(3df,3pd)//M05-2X/6-311++G(d,p) level of theory at the temperature of 298.15 K. HO<sup>●</sup>-initiated oxidation of Pro via hydrogen atom transfer (HAT) reactions is more favourable at the b- and g-carbon than at the a- and d-carbon. The total branching ratios are 44.6% and 39.5% for the β- and γ-carbon and 11.5% and 4.2% for the a- and d-carbon, respectively. The overall rate constant at 298.15 K is 6.04 × 10<sup>8</sup> M<sup>-1</sup> s<sup>-1</sup>. In addition, Pro tends to form the stable mono- and bi-dentate complexes with both Fe and Cu ions via the –COO functional group of dipole-salt form. The most stable Cu(II)-Pro complexes have high potential oxidant risks by enhancing the HO<sup>●</sup> radical formation in the presence of reducing agents such as superoxide anion or ascorbate anion. Besides, the complexes of the metal at a high oxidation state, i.e., Fe(III)-Pro and Cu(II)-Pro, show their ability to be oxidized by HO<sup>●</sup> radical via HAT reactions but with a lower rate constant than that of free Pro. Unsurprisingly, the oxidation enhancement is insignificant for SET reactions with almost negligible rate constants. In contrast, the rate constants of SET reactions of low oxidation state complexes (i.e., Fe(II)-Pro and Cu(I)-Pro) are faster than the oxidation rate of free ligands, and thus, these complexes promote the oxidation of Pro.</p>
Inductively coupled plasma mass spectrometry of ions released from Ti40Zr10Cu36Pd14 bulk metallic glass
<p>Inductively coupled plasma mass spectrometry (ICP-MS) of ions released from Ti40Zr10Cu36Pd14 bulk metallic glass after incubation in artificial saliva for 1 day, 3 days and 7 day to see how much it releases its ion into the medium. </p>
Revisiting the HO●-initiated oxidation of L-proline amino acid in the aqueous phase – Influence of transition metal ions
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Oxidation of L-leucine amino acid initiated by HO● radical - Are transition metal ions an enhancement factor?
Open the record for dataset details and reuse information.
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