Stabilization of small organic molecules on VC and VCO MXenes: first-principles insights into the performance of van der Waals functionals and the effect of oxygen vacancies.

The adsorption of small organic molecules on pristine VC MXene and its derivatives is investigated by first-principles density functional theory calculations. By employing state-of-the-art van der Waals (vdW) density functionals, the binding affinity of studied molecules, , CH, CO, and HO on MXene adsorbents is well described by more recent vdW functionals, , SCAN-rvv10. Although both CH and CO are nonpolar molecules, on pristine and oxygen-vacancy surfaces, they show a different range of adsorption energies, in which CH is more inert and has weaker binding than CO.

Effect of a self-assembled 3D flower-like hierarchical architecture on the thermoelectric properties of Ag-doped BiS.

Powder samples of BiS and Ag-doped BiS compounds were successfully synthesized the solvothermal method. The synthesized powders were consolidated using the cold-press method and annealed at 300 °C for 3 h. The cross-sections of the consolidated samples exhibited a densely packed hierarchical architecture micro-flower-like morphology.

Carbon and boron nitride quantum dots as optical sensor probes for selective detection of toxic metals in drinking water: a quantum chemical prediction through structure- and morphology-dependent electronic and optical properties.

Toxic metals present in drinking water pose a serious threat to the environment and human beings when present in abundance. In this work, we investigated the sensing ability of quantum dots (pristine CQDs, boron/nitrogen/sulphur (B/N/S)-doped CQDs, and BNQDs) of various sizes and morphologies (rectangular, circular, and triangular) towards toxic metals such as arsenic (As), cobalt (Co), nickel (Ni), copper (Cu), and lead (Pb) using quantum chemical density functional theory calculations in both gas and water phases. We probed the structural, electronic, and optical properties of the QDs.

Impact of nitrogen doping on triazole-based graphitic carbon Nitride-TiO (P25) S-scheme heterojunction for improved photocatalytic hydrogen production.

Establishing an S-scheme heterojunction is a promising method for increasing the photocatalytic activity of synthetic materials. In this study, nitrogen-doped g-CN/TiO S-scheme photocatalysts have been synthesized and examined for photocatalytic hydrogen production using thermal decomposition methods. Nitrogen-doped g-CN/TiO composites performed better than pure nitrogen-doped g-CN and TiO alone.

Sustainable bioactivity enhancement of ZnO-Ag nanoparticles in antimicrobial, antibiofilm, lung cancer, and photocatalytic applications.

Cancer, microbial infections, and water pollution are significant challenges the modern human population faces. Traditional treatments for cancer and infections often have adverse effects and ecological consequences, while chemical methods for water decontamination can produce harmful byproducts. Metal nanoparticles, particularly zinc oxide (ZnO) and silver (Ag) nanoparticles, show promise in addressing these issues.

Insight into the direct conversion of methane to methanol on modified ZIF-204 from the perspective of DFT-based calculations.

Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal-organic framework, is investigated under first-principles calculations based on density functional theory. In the pristine ZIF-204, the tetrahedral methane molecule anchors to an open monocopper site the so-called η configuration with a physisorption energy of 0.24 eV.

synthesis of polythiophene encapsulated 2D hexagonal boron nitride nanocomposite based electrochemical transducer for detection of 5-fluorouracil with high selectivity.

It is difficult for the scientific community to develop a nonenzymatic sensing platform for extremely sensitive and selective detection of specific biomolecules, antibiotics, food adulterants, heavy metals, One of the most significant chemotherapy drugs, 5-fluorouracil (5-Fu), which is used to treat solid malignancies, has a fluorine atom in the fifth position of the uracil molecule. Recognizing the secure and effective dosing of drugs for chemotherapy continues to be a critical concern in cancer disease management. The maintenance of the optimal 5-Fu concentration is dependent on the presence of 5-Fu in biofluids.

Halogen-free layered double hydroxide-cyclotriphosphazene carboxylate flame retardants: effects of cyclotriphosphazene di, tetra and hexacarboxylate intercalation on layered double hydroxides against the combustible epoxy resin coated on wood substrates.

The development of halogen-free flame retardants as environmentally friendly and renewable materials for heat and fire-resistant applications in the field of electronics is important to ensure safety measures. In this regard, we have proposed a simple and halogen-free strategy for the synthesis of flame retardant LDH-PN materials to decrease the fire hazards of epoxy resin (EP), a co-precipitation reaction between Mg(NO) and Al(NO) and the subsequent incorporation of different cyclotriphosphazene (PN) carboxylate anions. The cyclotriphosphazene-based di, tetra and hexacarboxylate-intercalated layered double hydroxides are designated as LDH-PN-DC, LDH-PN-TC and LDH-PN-HC, respectively.

Sunlight-assisted degradation of textile pollutants and phytotoxicity evaluation using mesoporous ZnO/g-CN catalyst.

Accessibility of adequate safe and fresh water for human consumption is one of the most significant issues throughout the world and extensive research is being undertaken to resolve it. Nanotechnology is now an outstanding medium for water treatment and remediation from microorganisms and organic dyes, as compared to conventional treatment methods. For this task graphitic carbon nitride (g-CN) is a potential nanomaterial for environmental remediation, but its photogenerated charge carrier recombination rate restricts its use in practical applications.

Sodium ion intercalation and multi redox behavior of a Keggin type polyoxometalate during [PMoVO] to [PMoVO] as a cathode material for Na-ion rechargeable batteries.

Recently, the development of cathode materials for Na-ion batteries has gained much attention due to the abundance, low cost, and easy availability of resources. Apart from the usual metal oxides, multi-electron redox materials grabbed attention due to their high energy density and practical capacity with long cycle life. Polyoxometalates (POMs) are inorganic clusters of higher valent metals, and act as electron sponges with multi-electron redox properties.

Bending versus Twisting Acenes - A Computational Study.

Polycyclic aromatic hydrocarbons (PAHs) are widely used in organic electronic devices. The electronic, magnetic, and optical properties of PAHs can be tuned by structural modifications to the aromatic backbone to introduce an inherent distortion from planarity, such as bending or twisting. However, it remains difficult to isolate and control the effects of such distortions.

Relativistic torques induced by currents in magnetic materials: physics and experiments.

In this review article, an insight of the physics that explains the phenomenon of torques induced by currents in systems comprising ferromagnetic (FM)-non-magnetic (NM) materials has been provided with particular emphasis on experiments that concern the observation of such torques. An important requirement of systems that enables observation of such relativistic torques is that the material needs to possess large spin-orbit coupling (SOC). In addition, the FM/NM interface should be of high quality so that spin angular momentum can be transferred across the interface.