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Simulation based life cycle assessment of secondary materials from recycling of lithium ion batteries
Get PDFThe EU Battery Regulation is aimed at minimizing negative impact of waste batteries on the environment. Recycling of lithium ion batteries is one way to reduce those impacts. However, a lack of detailed process level data is limiting the environmental impact assessment. In this study, the necessary data is generated using process simulation, and is used to estimate the material recovery rates and environmental impacts of a recycling nickel manganese cobalt based battery. We apply and allocate the impacts of recycling to determine secondary battery material carbon footprints. The results were compared with that of primary raw materials based on mass based and economic value based allocation. In reference scenario, applying economic value based allocation resulted in cobalt sulphate and nickel sulphate having 73.5 and 57.4 lower carbon footprint than their primary, however, lithium carbonate had a 20.8 higher footprint. The results indicate the need to improve material recoveries for meeting EU Battery Regulation targets, while minimizing environmental impac
Phosphonic acid anchored tripodal molecular films on indium tin oxide
No full textWhereas monopodal self assembling monolayers SAMs are most frequently used for surface and interface engineering, tripodal SAMs are less popular due to the difficulty in achieving a reliable and homogeneous bonding configuration. In this context, in the present study, the potential of phosphonic acid PA decorated triptycene TripPA for formation of SAMs on oxide substrates was studied, using indium tin oxide ITO as a representative and application relevant test support. A combination of several complementary experimental techniques was applied and a suitable monopodal reference system, benzylphosphonic acid PPA , was used. The resulting data consistently show that TripPA forms well defined, densely packed, and nearly contamination free tripodal SAMs on ITO, with the similar parameters and properties as the monopodal reference system. Modification of wetting properties and work function of ITO by non substituted and cyano decorated TripPA SAMs was demonstrated, showing a potential of this tripodal system for surface engineering of oxide substrate
Initial SEI formation in LiBOB , LiDFOB and LiBF4 containing PEO electrolytes
Get PDFA limiting factor for solid polymer electrolyte SPE based Li batteries is the functionality of the electrolyte decomposition layer that is spontaneously formed at the Li metal anode. A deeper understanding of this layer will facilitate its improvement. This study investigates three SPEs polyethylene oxide lithium tetrafluoroborate PEO LiBF4 , polyethylene oxide lithium bis oxalate borate PEO LiBOB , and polyethylene oxide lithium difluoro oxalato borate PEO LiDFOB using a combination of electrochemical impedance spectroscopy EIS , galvanostatic cycling, in situ Li deposition photoelectron spectroscopy PES , and ab initio molecular dynamics AIMD simulations. Through this combination, the cell performance of PEO LiDFOB can be connected to the initial SPE decomposition at the anode interface. It is found that PEO LiDFOB had the highest capacity retention, which is correlated to having the least decomposition at the interface. This indicates that the lower SPE decomposition at the interface still creates a more effective decomposition layer, which is capable of preventing further electrolyte decomposition. Moreover, the PES results indicate formation of polyethylene in the SEI in cells based on PEO electrolytes. This is supported by AIMD that shows a polyethylene formation pathway through free radical polymerization of ethylen
Biological and structural investigation of tetrahydro beta carboline based selective HDAC6 inhibitors with improved stability
No full textOur previously reported HDAC6 inhibitor HDAC6i Marbostat 100 4 has provided many arguments for further clinical evaluation. By the substitution of the acidic hydrogen of 4 for different carbon residues, we were able to generate an all carbon stereocenter, which significantly improves the hydrolytic stability of the inhibitor. Further asymmetric synthesis has shown that the S configured inhibitors preferentially bind to HDAC6. This led to the highly selective and potent methyl substituted derivative S 29b, which elicited a long lasting tubulin hyperacetylation in MV4 11 cells. Finally, a crystal structure of the HDAC6 S 29b complex provided mechanistic explanation for the high potency and stereoselectivity of synthesized compound serie
Lattice Engineering via Transition Metal Ions for Boosting Photoluminescence Quantum Yields of Lead Free Layered Double Perovskite Nanocrystals
Get PDFLead free layered double perovskite nanocrystals NCs , i.e., Cs4M II M III 2Cl12, have recently attracted increasing attention for potential optoelectronic applications due to their low toxicity, direct bandgap nature, and high structural stability. However, the low photoluminescence quantum yield PLQY, lt;1 or even no observed emissions at room temperature have severely blocked the further development of this type of lead free halide perovskites. Herein, two new layered perovskites, Cs4CoIn2Cl12 CCoI and Cs4ZnIn2Cl12 CZnI , are successfully synthesized at the nanoscale based on previously reported Cs4CuIn2Cl12 CCuI NCs, by tuning the M II site with different transition metal ions for lattice tailoring. Benefiting from the formation of more self trapped excitons STEs in the distorted lattices, CCoI and CZnI NCs exhibit significantly strengthened STE emissions toward white light compared to the case of almost non emissive CCuI NCs, by achieving PLQYs of 4.3 and 11.4 respectively. The theoretical and experimental results hint that CCoI and CZnI NCs possess much lower lattice deformation energies than that of reference CCuI NCs, which are favorable for the recombination of as formed STEs in a radiative way. This work proposes an effective strategy of lattice engineering to boost the photoluminescent properties of lead free layered double perovskites for their future warm white light emitting application
Speciation of copper and zinc compounds relevant for the hazard property HP 14 classification of municipal solid waste incineration bottom and fly ashes
Get PDFThe analysis of the presence and content of substances that are toxic to aquatic life in waste is essential for classification of waste with regard to hazard property HP 14 ecotoxic . For the determination of HP14 classified copper Cu and zinc Zn compounds in various municipal solid waste incineration bottom ashes IBA and one fly ash FA from Germany we applied X ray absorption near edge structure XANES spectroscopy in combination with linear combination fitting. The analysis showed that approx. 50 70 of Cu in the IBA are Cu I compounds and elemental Cu 0 , but these compounds were not equally distributed in the different IBA. In contrast, the majority approx. 50 70 of Zn in all IBA is elemental zinc, which originates from brass or other alloys and galvanized metals with a large content of zinc in the waste. The FA contain higher mass fraction on Zn and other toxic elements, but similar Cu and Zn species. Additional performed selective extraction at a pH of 4 with an organic acid of some IBA showed that the ecotoxic Zn fraction is mainly elemental zinc and zinc oxide. In contrast, for the ecotoxic Cu fraction within the IBA no specific compound could be identified. Furthermore, the XANES analysis showed that the HP14 properties of especially Cu in IBA is overestimated with current best practice guidelines for sample processing for the current substance related approach with the 0.1 cut off rule for each substance. However, it should be considered whether it would not be better from an environmental point of view to take the ecotoxicologically leachable copper and zinc as a reference valu
Structural Studies on the Binding Mode of Bisphenols to PPARgamma
No full textBisphenol A BPA and bisphenol B BPB are widely used in the production of plastics, and their potential adverse health effects, particularly on endocrine disruption and metabolic health, have raised concern. Peroxisome proliferator activated receptor gamma PPAR amp; 947; plays a pivotal role in metabolic regulation and adipogenesis, making it a target of interest in understanding the development of obesity and associated health impacts. In this study, we employ X ray crystallography and molecular dynamics MD simulations to study the interaction of PPAR amp; 947; with BPA and BPB. Crystallographic structures reveal the binding of BPA and BPB to the ligand binding domain of PPAR amp; 947;, next to C285, where binding of partial agonists as well as antagonists and inverse agonists of PPAR amp; 947; signaling has been previously observed. However, no interaction of BPA and BPB with Y437 in the activation function 2 site is observed, showing that these ligands cannot stabilize the active conformation of helix 12 directly. Furthermore, free energy analyses of the MD simulations revealed that I341 has a large energetic contribution to the BPA and BPB binding modes characterized in this stud
Current rectification via photosystem I monolayers in duced by their orientation on hydrophilic self assembled monolayers on titanium nitride
No full textPhotosystem I PSI is a photosynthetic protein which evolved to efficiently transfer electrons through the thylakoid membrane. This remarkable process attracted the attention of the biomolecular electronics community, which aims to study and understand the underlying electronic transport through these proteins by contacting ensembles of PSI with solid state metallic contacts. This paper extends published work of immobilizing monolayers of PSI with a specific orientation, by using organophosphonate self assembled molecules with hydrophilic heads on ultra flat titanium nitride. Electrical measurements carried out with eutectic GaIn top contacts showed current rectification ratios of up to 200. The previously proposed rectification mechanism, relying on the protein s internal electric dipole, was inquired by measuring shifts in the work function. Our straightforward bottom up fabrication method may allow for further experimental studies on PSI molecules, such as embedding them in solid state, transparent top contact schemes for optoelectronic measurement
Atomic Layer Deposition Free Monolithic Perovskite Silicon Tandem Solar Cell Reaching 29.91 Power Conversion on Industrial PERX TOPCon like Silicon Bottom Cells
Get PDFTypically, the perovskite top cell processes of monolithically integrated perovskite silicon tandem solar cells PSTSCs include a slow and expensive atomic layer deposition ALD to grow a tin oxide SnOx buffer layer protecting against sputter damage during the subsequent transparent top electrode deposition. We successfully replaced the ALD SnOx buffer layer with industry compatible thermal evaporation of bathocuproine BCP . By applying soft sputter deposition of indium zinc oxide IZO , we circumvent the increased risk of sputter damage when replacing ALD SnOx with organic BCP. In addition to technological advantages, this leads to a 20 mV gain in open circuit voltage, similar charge extraction rates, and higher current densities due to less parasitic absorption, as confirmed by absolute and transient photoluminescence, current density voltage, spectral responsivity, and transient surface photovoltage measurements. Integrating the BCP IZO top contact into tandem solar cells enables a certified power conversion efficiency of 29.91 of our ALD free PSTSC using industrial silicon bottom cells from Q CELLS Q.ANTUM technolog