Exploring the role of leaves distillation waste as a green inhibitor for carbon steel in acidic environment: an integrated study.

In this study, the assessment of the leaves' co-product resulting from the hydrodistillation process was conducted to evaluate its anticorrosive potential for carbon steel in the hydrochloric acid medium. Phytochemical analysis of this biomass revealed its abundance in terms of polyphenols and flavonoids; hence the determination of total polyphenol content recorded a value of 75.4 mg GAE per g extract.

First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.

Context: In recent years, rechargeable batteries have received considerable attention as a way to improve energy storage efficiency. Anodic (negative) electrodes based on Janus two-dimensional (2D) monolayers are among the most promising candidates. In this effort, the adsorption and diffusion of these Li, Na, and Mg ions on and through Janus 2D-TiSSe as anodic material was investigated by means of periodic DFT-D calculations.

Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study.

Dye-sensitized solar cells (DSSCs) are promising third-generation photovoltaic cell technology owing to their easy fabrication, flexibility and better performance under diffuse light conditions. Natural pigment sensitizers are abundantly available and environmentally friendliness. However, narrow absorption spectra of natural pigments result in low efficiencies of the DSSCs.

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations.

Unlabelled: Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, density functional theory (DFT) calculations were used to investigate three nanotubes (NTs) with FAV drug as delivery systems. The encapsulated systems (ESs) consist of FAV drug inside carbon-carbon, aluminum nitride, and boron nitride.

Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications.

Context: Comparatively, metal-free sensitizers featuring the chalcogen family receive less attention despite known electronic properties for metal-chalcogenide materials. This work reports an array of optoelectronic properties using quantum chemical methods. Observed red-shifted bands within the UV/Vis to NIR regions with absorption maxima > 500 nm were consistent with increasing chalcogenide size.

Performance enhancement of catechin-graphene quantum dot nanocomposites functionalized with carboxyl and doped/decorated with boron towards dye-sensitized solar cell applications: DFT and TD-DFT calculations.

A photosensitizer plays a vital role in adjusting the optical and electrochemical properties that affect the performance of dye-sensitized solar cells (DSSCs). Therefore, it should meet critical requirements for efficient operation of DSSCs. This study proposes catechin, a natural compound, as a photosensitizer and modifies its properties through hybridization with graphene quantum dots (GQDs).

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube.

The power conversion efficiency (η) is the most important key to determine the efficiency of dye-sensitized solar cell (DSSC) devices. However, the calculation of η theoretically is a challenging issue since it depends on a large number of experimental and theoretical parameters with extensive related data. In this work, η was successfully predicted using the improved normal model with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for eight diphenylthienylamine-based (DP-based) dyes with various π-bridge adsorbed on titanium dioxide.

Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations.

Dye aggregation causes poor performance of dye-sensitized solar cell (DSSC) applications through faster charge recombination of the photosensitizer with electrolyte. Triphenylamine (TBA)-based dyes feature a higher molar absorption coefficient and broadened wavelength but cannot absorb sunlight in the near-infrared (NIR) region. In contrast, the squaraine (SQ) photosensitizer, which is also called an NIR photosensitizer, has a maximum wavelength in the NIR region with high intensity.

Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications.

Optoelectronic properties of triphenylamine dyes arising from the embedded five-membered π-linkers CHX (X = O, NH, S, Se, Te) and varying anchoring groups, cyanoacrylic acid and hydantoin, in D-π-π-A model are examined. The reported properties for both, isolated dyes and dye@TiO complexes, are realized through density functional theory (DFT) and time-dependent DFT. The study reveals that chalcogen doping (X = S, Se, Te) enhances absorption and fluorescent emission spectra in the visible and NIR regions.