Computational Approaches to Alkaline Anion-Exchange Membranes for Fuel Cell Applications.

Anion-exchange membranes (AEMs) are key components in relatively novel technologies such as alkaline exchange-based membrane fuel cells and AEM-based water electrolyzers. The application of AEMs in these processes is made possible in an alkaline environment, where hydroxide ions (OH) play the role of charge carriers in the presence of an electrocatalyst and an AEM acts as an electrical insulator blocking the transport of electrons, thereby preventing circuit break. Thus, a good AEM would allow the selective transport of OH while preventing fuel (e.

Thermal Expansion of 3C-SiC Obtained from In-Situ X-ray Diffraction at High Temperature and First-Principal Calculations.

In situ X-ray crystallography powder diffraction studies on beta silicon carbide (3C-SiC) in the temperature range 25-800 °C at the maximum peak (111) are reported. At 25 °C, it was found that the lattice parameter is 4.596 Å, and coefficient thermal expansion (CTE) is 2.

Janus transition metal dichalcogenides in combination with MoS for high-efficiency photovoltaic applications: a DFT study.

Exotic features of two-dimensional materials have been demonstrated, making them particularly appealing for both photocatalytic and photovoltaic applications. van der Waals corrected density functional theory calculations were performed on AAII-Se MoSSe, AAII-Te MoSTe, and AAII-Se WSSe heterostructures in this study. Our findings reveal that the heterostructures have high stability due to the tiny lattice mismatch and binding energy, which is extremely favorable for epitaxial growth of these heterostructures.

Correction: Removal of fluoride ions using a polypyrrole magnetic nanocomposite influenced by a rotating magnetic field.

[This corrects the article DOI: 10.1039/C9RA07379E.].

Removal of fluoride ions using a polypyrrole magnetic nanocomposite influenced by a rotating magnetic field.

The impact of a varying rotating magnetic field in stimulating adsorption of fluoride ions onto a polypyrrole magnetic nanocomposite synthesized a polymerization process was evaluated. Under the effect of a rotating magnetic field, improved removal of adsorbate (10 mg L) from aqueous solution using the polypyrrole magnetic nanocomposite was observed, with a maximum removal of 78.2% observed at a magnetic field intensity of 0.

Influence of transition metal doping on the electronic and optical properties of ReS and ReSe monolayers.

We investigate the structural, electronic and optical properties of transition metal doped triclinic monolayered rhenium disulfide and diselenide (ReS and ReSe) by means of quantum mechanical calculations. The calculated electronic band gaps for ReS and ReSe monolayers are 1.43 eV and 1.

Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet.

We use first-principles density functional theory based calculations to determine the stability and properties of silicene, a graphene-like structure made from silicon, and explore the possibilities of modifying its structure and properties through incorporation of transition metal ions (M: Ti, Nb, Ta, Cr, Mo and W) in its lattice, forming MSi(2). While pure silicene is stable in a distorted honeycomb lattice structure obtained by opposite out-of-plane displacements of the two Si sub-lattices, its electronic structure still exhibits linear dispersion with the Dirac conical feature similar to graphene. We show that incorporation of transition metal ions in its lattice results in a rich set of properties with a clear dependence on the structural changes, and that CrSi(2) forms a two-dimensional magnet exhibiting a strong piezomagnetic coupling.