Deep Eutectic Solvents as Electrolytes for Zn Batteries: Between Blocked Crystallization, Electrochemical Performance and Corrosion Issues.

Deep eutectic solvents (DESs) are an emerging class of ionic liquids with high tunability and promise for battery applications. In this study, we investigated acetamide-based DESs for Zn batteries, focusing on a synergistic mixture of two known acetamide (Ace)-based DESs: Ace4ZnCl2 and Ace4ZnTFSI2. By combining these two DESs in various ratios, we aimed to enhance ionic conductivity and optimize electrochemical performance while addressing corrosion concerns.

Correction: Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg-S Cathode Materials and Their Decomposition Products.

[This corrects the article DOI: 10.1021/acs.chemmater.

High-throughput Compositional Screening of PdTiH and PdNbH Hydrides for CO Reduction.

Electrochemical experiments and theoretical calculations have shown that Pd-based metal hydrides can perform well for the CO reduction reaction (CORR). Our previous work on doped-PdH showed that doping Ti and Nb into PdH can improve the CORR activity, suggesting that the Pd alloy hydrides with better performance are likely to be found in the PdTiH and PdNbH phase space. However, the vast compositional and structural space with different alloy hydride compositions and surface adsorbates, makes it intractable to screen out the stable and active PdMH catalysts using density functional theory calculations.

Electrolytes for Zn Batteries: Deep Eutectic Solvents in Polymer Gels.

Gel polymer electrolytes composed of deep eutectic solvent acetamide :Zn(TFSI) and poly(ethylene oxide) (PEO) are prepared by using a fast, solvent-free procedure. The effect of the PEO molecular weight and its concentration on the physicochemical and electrochemical properties of the electrolytes are studied. Gels prepared with ultrahigh molecular-weight PEO present pseudo-solid behavior and ionic conductivity even higher than that of the original liquid electrolyte.

Phase-Field Investigation of Lithium Electrodeposition at Different Applied Overpotentials and Operating Temperatures.

Li metal is an exciting anode for high-energy Li-ion batteries and other future battery technologies due to its high energy density and low redox potential. Despite their high promise, the commercialization of Li-metal-based batteries has been hampered due to the formation of dendrites that lead to mechanical instability, energy loss, and eventual internal short circuits. In recent years, the mechanism of dendrite formation and the strategies to suppress their growth have been studied intensely.

Correction: Density functional theory study of superoxide ions as impurities in alkali halides.

Correction for 'Density functional theory study of superoxide ions as impurities in alkali halides' by Alexander S. Tygesen et al., Phys.

Density functional theory study of superoxide ions as impurities in alkali halides.

The orientation of diatomic molecular impurities in crystals is a classic problem in physics, whose analysis started in the early 1930s with Pauling's pioneering studies and has extended to the present day. In the present work, we investigate the orientation of a superoxide ion (O2-), which is known to be oriented in the 1 1 0 direction when replacing a halide ion in alkali halide rock salt lattices. The unpaired electron of the superoxide, whose ground state is degenerate (2Πg), is oriented in the 0 0 1 direction for sodium halides while it is oriented in the 1 1[combining macron] 0 direction for potassium and rubidium halides.

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method.

The ability of donor-acceptor (D-A) type polymers to control the positions of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals makes them a popular choice for organic solar cell applications. The alternating D-A pattern in a monomer leads to a weak electronic coupling between the constituent monomers within the polymer chain. Exploiting the weak electronic coupling characteristics, we developed a method to efficiently calculate (1) the electronic properties and (2) the optical gap of such polymer chains.

CLEASE: a versatile and user-friendly implementation of cluster expansion method.

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials.

Heavy-ion injector based on an electron cyclotron ion source for the superconducting linear accelerator of the Rare Isotope Science Project.

The injector for the main driver linear accelerator of the Rare Isotope Science Project in Korea, has been developed to allow heavy ions up to uranium to be delivered to the inflight fragmentation system. The critical components of the injector are the superconducting electron cyclotron resonance (ECR) ion sources, the radio frequency quadrupole (RFQ), and matching systems for low and medium energy beams. We have built superconducting magnets for the ECR ion source, and a prototype with one segment of the RFQ structure, with the aim of developing a design that can satisfy our specifications, demonstrate stable operation, and prove results to compare the design simulation.

Interaction of H2O and H2S with Cu(111) and the impact of the electric field: the rotating & translating adsorbate, and the rippled surface.

The interactions of H2O and H2S monomers with Cu(111) in the absence and presence of an external electric field are studied using density functional theory. It is found that the adsorption is accompanied by a rippled pattern of the surface Cu atoms and electron accumulation on the surface Cu atoms surrounding the adsorption site. The response of the H2O/Cu(111) and H2S/Cu(111) interfaces to the external electric field is computed up to the field magnitude of 10(10) V m(-1).