Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation.

We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately.

Wrinkled TiNAgNW Nanocomposites for High-Performance Flexible Electrodes on TEMPO-Oxidized Nanocellulose.

In this study, we present a novel method for fabricating semi-transparent electrodes by combining silver nanowires (AgNW) with titanium nitride (TiN) layers, resulting in conductive nanocomposite coatings with exceptional electromechanical properties. These nanocomposites were deposited on cellulose nanopaper (CNP) using a plasma-enhanced pulsed laser deposition (PE-PLD) technique at low temperatures (below 200 °C). Repetitive bending tests demonstrate that incorporating AgNW into TiN coatings significantly enhances the microstructure, increasing the electrode's electromechanical robustness by up to four orders of magnitude compared to commercial PET/ITO substrates.

Role of NbO Crystal Phases on the Photocatalytic Conversion of Lignin Model Molecules and Selectivity for Value-Added Products.

The photocatalytic conversion in aqueous media of phenol and guaiacol as a lignin model compound using NbO with different crystal phases was studied. NbO particles were synthesized using hydrothermal methods, where it was observed that changes in the solvent control their morphology and crystal phase. Different photocatalytic behavior of NbO was observed with the selected model compounds, indicating that its selection directly impacts the resulting conversion and selectivity rates as well as the reaction pathway, highlighting the relevance of model molecule selection.

Hydrogen storage in purified multi-walled carbon nanotubes: gas hydrogenation cycles effect on the adsorption kinetics and their performance.

Multi-walled carbon nanotubes (MWCNTs) are an alternative for storage with low cost, eco-friendly, and good performance for both process adsorption and desorption. Herein, a purification procedure of MWCNTs was successfully described and studied by using XRD, TEM, Raman spectroscopy and by means of N adsorption-desorption isotherms using the BET method. The H storage properties at room temperature of the purified carbon nanotubes exposed to gas under pressures between 0.

Study of nitrogen implantation in Ti surface using plasma immersion ion implantation & deposition technique as biocompatible substrate for artificial membranes.

The present investigation reports the modification of Ti substrates by a plasma technique to enhance their physio-chemical properties as biocompatible substrates for the deposition of artificial membranes. For that purpose, nitrogen ions are implanted into Ti substrate using the plasma immersion ion implantation & deposition (PIII&D) technique in a capacitively coupled radio frequency plasma. The plasma was characterized using optical emission spectroscopy, together with radio frequency compensated Langmuir probe, while the ion current towards the substrate was measured during the implantation process using an opto-electronic device.

Wrinkled titanium nitride nanocomposite for robust bendable electrodes.

Electrical contacts and interconnections are critical components for all electronic devices. Bendable electrodes with enhanced electro-mechanical properties are highly desirable to develop innovative wearable electronic devices. Herein we report on a fabrication method for robust bendable coatings based on titanium nitride (TiN) thin films and silver nanowires (Ag NWs).

One-step synthesis of MoO3 and MoO3-x nanostructures by condensation in gas: effect of the carrier gas.

MoO3 and MoO3-x nanostructures were grown in a simple one-step process by direct evaporation of MoO3 pellets from a tungsten resistive source in presence of helium or hydrogen at pressures from 100 to 1200 Pa. This method uses no templates, catalysts or oxidizing agents. It leads to one dimensional (1-D) crystalline nanostructures mixed with amorphous material in variable ratios.

Nanostructures of crystalline molybdenum trioxide grown by condensation in a carrier gas.

Molybdenum trioxide nanostructures were grown by direct evaporation of MoO3 from a tungsten boat resistively heated in the presence of hydrogen or helium as carrier gas at pressures from 100 to 600 Pa. Crystalline structures such as, nanoribbons, nanofibers, nanoneedles and nanoparticles were obtained at source temperatures below 900 degrees C. On the other hand, at source temperatures above 1000 degrees C, nanoporous structures were obtained.