Self-Supported Mn-Ni3Se2 Electrocatalysts for Water and Urea Electrolysis for Energy-Saving Hydrogen Production.

Recently, there has been a huge research interest in developing robust, efficient, low-cost, and earth-abundant materials for water and urea electrolysis for hydrogen (H2) generation. Herein, we demonstrate the facile hydrothermal synthesis of self-supported Mn-Ni3Se2 on Ni foam for overall water splitting under wide pH conditions. With the optimized concentration of Mn in Ni3Se2, the overpotential for hydrogen evolution, oxygen evolution, and urea oxidation is significantly reduced by an enhanced electrochemical active surface area. Different electronic states of metal elements also produce a synergistic effect, which accelerates the rate of electrochemical reaction for water and urea electrolysis. Owing to the chemical robustness, Mn-doped Ni3Se2 shows excellent stability for long time duration, which is important for its practical applications. A two-electrode electrolyzer exhibits low cell voltages of 2.02 and 1.77 V for water and urea electrolysis, respectively, to generate a current density of 100 mA/cm2. Finally, the prepared nanostructured Mn-Ni3Se2@NF acts as an electrocatalyst for overall water splitting under wide pH conditions and urea electrolysis for energy-saving hydrogen production and wastewater treatment.

Synergistically Driven CoCr-LDH@VNiS2 as a Bifunctional Electrocatalyst for Overall Water Splitting and Flexible Supercapacitors.

Utilizing alternative energy sources to fossil fuels has remained a significant issue for humanity. In this context, efficient earth-abundant bifunctional catalysts for water splitting and energy storage technologies like hybrid supercapacitors have become essential for achieving a sustainable future. Herein, CoCr-LDH@VNiS2 was synthesized by hydrothermal synthesis. The CoCr-LDH@VNiS2 catalyst entails 1.62 V cell voltage to reach the current density of 10 mA cm-2 for overall water splitting. The CoCr-LDH@VNiS2 electrode illustrates a high electrochemical specific capacitance (Csp) of 1380.9 F g-1 at a current density of 0.2 A g-1 and an outstanding stability with 94.76% retention. Moreover, the flexible asymmetric supercapacitor (ASC) achieved an energy density of 96.03 W h kg-1@0.2 A g-1 at a power density of 539.98 W kg-1 with remarkable cyclic stability. The findings provide a new approach toward the rational design and synthesis of bifunctional catalysts for water splitting and energy storage.

Repostioning of Telemedicine in Cardiovascular World Post-COVID-19 Pandemic.

Background: During the COVID-19 pandemic, telemedicine is a quickest expanding service solution to provide improved access to sophisticated healthcare that is efficient, cost-effective, and time-consuming. Methods: This analysis is evaluated on the basis of several studies that look at the history, benefits, various techniques, challenges, uses, and impact of telemedicine in the treatment of heart failure and cardiac rehabilitation as during COVID-19 outbreak. Results: Patients avoided or refused medical treatment during COVID-19 pandemic despite the risk of illness and the threat of infections spreading. Telemedicine has become a non-traditional form of care delivery due to better access and high-end technologies such as virtual consultations, face-to-face video, smartphone visits, two-way text communication, distant patient history, and distal characteristic assessment. Remote monitoring can help manage cardiovascular disease risk factors and increase patient participation in blood pressure, heart failure data, and workout or other activity progress. Conclusion: Based on the findings of past studies, we can infer that telemedicine is still an emerging subject in the treatment and management of cardiovascular disease. Telemedicine and similar technologies will also revolutionize healthcare services by expanding their reach and providing a big pool of database for better research and analysis.

ab initio Energetics and Thermoelectric Profiles of Gallium Pnictide Polytypes.

The state-of-the-art Density Functional Theory (DFT) is utilized to investigate the structural, electronic, vibrational, thermal and thermoelectric properties of gallium pnictides GaX (X = P, As, Sb) in cubic zincblende (ZB) and hexagonal wurtzite (WZ) phases. The lattice parameters, bulk modulus, energy band nature and bandgap values, phonon, thermal and thermoelectric properties are revisited for ZB phase while for WZ phase they are predictive. Our results agree reasonably well with the experimental and theoretical data wherever they are available. The phonon dispersion curves are computed to validate the dynamic stability of these two polytypes and for further investigating the thermal and thermoelectric properties. Our computed thermoelectric figure of merit ZT gives consistent results with highest observed magnitude of 0.72 and 0.56 for GaSb compound in ZB and WZ phases respectively. The first time calculated temperature variation of lattice thermal conductivity for WZ phase shows lower value than ZB phase and hence an important factor to enhance the figure of merit of considered gallium pnictides in WZ phase. Present results validate the importance of GaX in high temperature thermoelectric applications as the figure of merit ZT shows enhancement with significant reduction in thermal conductivity at higher temperature values.

Nucleobases-decorated boron nitride nanoribbons for electrochemical biosensing: a dispersion-corrected DFT study.

Understanding the interactions between biomolecules and boron nitride nanostructures is key for their use in nanobiotechnology and medical engineering. In this study, we investigated the adsorption of nucleobases adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) over armchair and zigzag boron nitride nanoribbons (BNNR) using density functional theory to define the applicability of BNNR for the sensing of nucleobases and DNA sequencing. To appropriately account for dispersion, the van der Waals forces (DFT-D2)-type method developed by Grimme was also included in the calculations. The calculated adsorption energy suggests the following order of adsorption for A-BNNR and Z-BNNR with the nucleobases: G > T > A > U > C and G > C > A > T > U, respectively. The origin of the binding of the different nucleobases with BNNR was analysed and π-π stacking was found to be responsible. In addition, the electronic properties, density of states and work function significantly vary after adsorption. These analyses indicate different binding natures for different nucleobases and BNNRs. Thus, this study demonstrates that BNNR can be applied as biosensors for the detection of nucleobases, which are constituents of DNA and RNA. Furthermore, analysis of electronic properties and adsorption energies will play a key role in targeted drug delivery, enzyme activities and genome sequencing. Our results indicate that BNNRs have better adsorption capacity than graphene and boron nitride nanotubes.

A new flatland buddy as toxic gas scavenger: A first principles study.

Recently predicted and grown new single element two dimensional (2D) material borophene gathered tremendous research interest due to its structural, electronic and other properties. Using first principles based dispersion corrected density functional calculations, we have studied interaction of two toxic gases phosgene (COCl2) and carbon monoxide (CO) with borophene to understand the role of borophene as biosensor and carriers in drug delivery. The sensing behaviour of borophene towards COCl2 and CO has been studied by calculating the binding energy and electronic density of states (DOS). The change in the band structure, DOS, charge density and work function (WF) upon adsorption of gas molecules further confirms the sensing properties of borophene towards these molecules. The binding energy for COCl2 and CO molecules on borophene is -0.306 eV and -0.15 eV respectively which indicates that the COCl2 is adsorbed more favourably than CO over borophene. The WF is enhanced by 0.193 eV and 0.051 eV after the adsorption of COCl2 and CO over borophene. Short recovery time of 148 ns and 37 ns for COCl2 and CO has been predicted. These findings show that the borophene can be used as nanosensor to detect COCl2 and CO.

Spectral and DFT studies of anion bound organic receptors: Time dependent studies and logic gate applications.

New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro signaling unit having a hydroxy functionality as the hydrogen bond donor site have been designed, synthesized and characterized by FTIR, 1H NMR spectroscopy and mass spectrometry. The receptors R1 and R2 exhibit prominent visual response for F- and AcO- ions allowing the real time analysis of these ions in aqueous media. The formation of the receptor-anion complexes has been supported by UV-vis titration studies and confirmed through binding constant calculations. The anion binding process follows a first order rate equation and the calculated rate constants reveal a higher order of reactivity for AcO- ions. The 1H NMR titration and TDDFT studies provide full support of the binding mechanism. The Hg2+ and F- ion sensing property of receptor R1 has been utilized to arrive at "AND" and "INHIBIT" molecular logic gate applications.

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.

In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.