First principles calculations of oxygen reduction reaction at fuel cell cathodes

The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO₃-type materials are used for this purpose. The dominating surface terminations are (001) AO and BO₂, with the relative fractions depending on materials composition and ambient conditions.Here, results of recent large-scale first principles (ab initio) calculations for the two alternative polar (La,Sr)O and MnO₂ (001) terminations of (La,Sr)MnO₃ cathode materials are discussed. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller compared to MnO₂, which leads to drastically decreased estimated ORR rates. Thus, it is predicted for prototypical SOFC cathode materials that the BO₂ termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases, which slows down cathode kinetics.     

A Unified Mechanism on the Formation of Acenes,Helicenes, and Phenacenes in the Gas Phase

A unified low‐temperature reaction mechanism on the formation of acenes, phenacenes, and helicenes—polycyclic aromatic hydrocarbons (PAHs) that are distinct via the linear, zigzag, and ortho‐condensed arrangements of fused benzene rings—is revealed. This mechanism is mediated through a barrierless, vinylacetylene mediated gas‐phase chemistry utilizing tetracene, [4]phenacene, and [4]helicene as benchmarks contesting established ideas that molecular mass growth processes to PAHs transpire at elevated temperatures. This mechanism opens up an isomer‐selective route to aromatic structures involving submerged reaction barriers, resonantly stabilized free‐radical intermediates, and systematic ring annulation potentially yielding molecular wires along with racemic mixtures of helicenes in deep space. Connecting helicene templates to the Origins of Life ultimately changes our hypothesis on interstellar carbon chemistry.     

Electrodynamics of Magnetoelectric Media and Magnetoelectric Fields

The relationship between magnetoelectricity and electromagnetism is a subject of a strong interest and numerous discussions in microwave and optical wave physics and material sciences. The definition of the energy and momentum of the electromagnetic (EM) field in a magnetoelectric (ME) medium is not a trivial problem. The question of whether electromagnetism and magnetoelectricity can coexist without an extension of Maxwell's theory arises when the effects of EM energy propagation are studied and the group velocity of the waves in an ME medium is considered. The energy balance equation reveals unusual topological structure of fields in ME materials. Together with certain constraints on the constitutive parameters of a medium, definite constraints on the local field structure should be imposed. Analyzing the EM phenomena inside an ME material, the question “what kind of the near fields arising from a sample of such a material can be measured?” should be answered. The visualization of the ME states requires an experimental technique that is based on an effective coupling to the violation of spatial as well as temporal inversion symmetry. To observe the ME energy in a subwavelength region, it is necessary to assume the existence of first-principle near fields—the ME fields. These are non-Maxwellian near fields with specific properties of violation of spatial and temporal inversion symmetry. A particular interest to the ME fields arises in studies of metamaterials with “artificial-atoms” ME elements.     

Development of Magnesium Anode-Based Transient Primary Batteries

Biodegradable primary batteries, also known as transient batteries, are essential to realize autonomous biodegradable electronic devices with high performance and advanced functionality. In this work, magnesium, copper, iron, and zinc – metals that exist as trace elements in the human body – were tested as materials for biomedical transient electronic devices. Different full cell combinations of Mg and X (where X = Cu, Fe, and Zn and the anodized form of the metals) with phosphate buffered saline (PBS) as electrolyte were studied. To form the cathodes, metal foils were anodized galvanostatically at a current density of 2.0 mA cm⁻² for 30 mins. Electrochemical measurements were then conducted for each electrode combination to evaluate full cell battery performance. Results showed that the Mg−Cu_anodized chemistry has the highest power density at 0.99 mW/cm². Nominal operating voltages of 1.26 V for the first 0.50 h and 0.63 V for the next 3.7 h were observed for Mg−Cu_anodized which was discharged at a current density of 0.70 mA cm⁻². Among the materials tested, Mg−Cu_anodized exhibited the best discharge performance with an average specific capacity of 2.94 mAh cm⁻², which is comparable to previous reports on transient batteries.     

Determination of Brain Tissue Samples Storage Conditions for Reproducible Intraoperative Lipid Profiling

Ex-vivo molecular profiling has recently emerged as a promising method for intraoperative tissue identification, especially in neurosurgery. The short-term storage of resected samples at room temperature is proposed to have negligible influence on the lipid molecular profiles. However, a detailed investigation of short-term molecular profile stability is required to implement molecular profiling in a clinic. This study evaluates the effect of storage media, temperature, and washing solution to determine conditions that provide stable and reproducible molecular profiles, with the help of ambient ionization mass spectrometry using rat cerebral cortex as model brain tissue samples. Utilizing normal saline for sample storage and washing media shows a positive effect on the reproducibility of the spectra; however, the refrigeration shows a negligible effect on the spectral similarity. Thus, it was demonstrated that up to hour-long storage in normal saline, even at room temperature, ensures the acquisition of representative molecular profiles using ambient ionization mass spectrometry.     

On the structure of analytic renormalization

A direct proof is given that analytic renormalization has an additive structure and hence may be implemented by counterterms in the Lagrangian.     

Design and fabrication of subwavelength nanogratings based light-emitting diodes

Linearly polarized light from InGaN green light emitting diode grown on (0001) oriented sapphire is demonstrated by using subwavelength metallic nanogratings. Polarization ratio can reach 7:1 (∼88%), the highest ever reported from a single light emitting device. We discuss the design and fabrication of this device in detail.