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Bismuth-doped metal oxides exhibit favourable photocatalytic features when exposed to both sunlight and UV light. In this approach, Bi0/TiO2 and Bi+3/TiO2 photocatalysts were prepared and their structural and optical properties are analysed using various characterization techniques. These developed photocatalysts were further tested for the photocatalytic elimination of Nitrobenzene in UV light and sunlight and compared with the performance of bare TiO2. The catalyst Bi+3/TiO2 performed better in UV light with 72.31% degradation, and 4.74 × 10−6 mol.litre−1.min−1 initial rate of reaction. However, when exposed to sunlight, Bi0/TiO2 outperformed with 73.85% degradation, and 4.63 × 10−6 mol.min−1 initial rate of reaction. This significant increase in photocatalytic activity of Bi0/TiO2 under sunlight could be accredited to increased light harvesting and enhanced efficiency in charge carrier separation, both of which were made possible by bismuth-induced surface plasmon resonance. [ABSTRACT FROM AUTHOR]

The present study delves into the interaction of the monomer of glucosamine with uracil and thymine in vacuum and in different phases by density functional theory (DFT). Both the molecular geometries were optimized at B3LYP with a 6-31G(d,p) basis set. The binding energy, interaction energy, and solubility were calculated from the optimized molecular geometry. The dipole moment and the electronic energies were found of the optimized product in different solvents (water, ethanol, methanol, heptane, cyclohexane, and CCl4) which describes the solubility of the interactive molecule in polar and non-polar solvents. The electronic energies are nearly the same for all the solvents. Observed theoretical results are expected to guide future relevant experimental research on gene delivery by glucosamine. This will also help in enhancing pharmaceutical research as carrier drug delivery, tissue repair, gene delivery, spermicidal activity, anti-tumor, and anti-microbial resistance. [ABSTRACT FROM AUTHOR]

Third generation photovoltaic dye-sensitized solar cells (DSSCs) are an area of interest due to their cost-effectiveness and better performance under diffuse light conditions. The design and development of effective photoanodes and their materials still play a significant role and can be explored. Metal doping in TiO2 semiconductor has been proven to be an effective way for charge separation. The synthesis of bismuth (Bi) doped TiO2 materials is attempted with different Bi doping quantities through wet impregnation for their utilization in DSSCs. The purpose of the Bi-doped TiO2 synthesis was to develop an efficient photoanode material with an enhanced charge separation capacity to be applied in DSSC, leading to high current density and overall device performance. The morphology and optical behaviour of synthesized materials were characterized by powder X-ray diffractometer (P-XRD), UV-visible spectrophotometry, field emission scanning electron microscopy (FESEM), Fourier-transform infrared spectroscopy (FTIR), photoluminescence (PL), and thermogravimetric analysis (TGA). The synthesized materials were used to prepare absorption layers of photoanode in DSSCs in conjunction with a ruthenium-based dye (N719). The findings showed that the highest power conversion efficiency (PCE) of the Bi-doped TiO2-based DSSCs was measured 5.50% using 3% Bi doping to TiO2 (w/w), surpassing the 3.58% efficiency achieved by the TiO2-based DSSCs in similar conditions, with an enhancement of ~ 54% in PCE performance. The enhanced performance could be attributed to the incorporation of Bi to TiO2 which can help with electron transfer in the forward direction in DSSCs circuit by reducing electron–hole recombination. [ABSTRACT FROM AUTHOR]

Molecular interactions aid in our understanding of how proteins function and behave. As they can help us predict the biological functions of unknown proteins in living organisms in this work, DNA nucleobases are studied, which can assist us in characterizing protein complexes, cellular pathways, and functional modules. Density functional theory examines how different gold nanoparticles interact with DNA nucleobase monomers (DFT). At B3LYP, the 6-311-G basis set was used to optimize the molecular geometries of various nucleobases. At LANL2DZ as the basis set, molecular geometries of diverse gold nanoparticles are optimized. At standard pressure and temperature, binding energy, interaction energy, and Bandgap were estimated along with its IR and UV spectrum were studied. Our simulation results clearly show that the hydrogen bondings are intensified and more likely to occur as the size of the nucleobases and gold nanoparticles increases. Hydrogen bonding is also essential for the delivery of medications and the sequencing of genes in molecules. In our computational investigations, the interaction between different DNA nucleobases and gold nanoparticles is examined to find out how other nucleobases are affected by gold nanoparticles. The interaction between gold nanoparticles and diverse nucleobases is investigated to understand the behavior of nanoparticles with different nucleobases. The molecule composed of six gold atoms was discovered to be the most stable of all the optimized gold compounds. Our computational results can be explained by the polarization of gold molecules and their electronic energy. [ABSTRACT FROM AUTHOR]

In this work, cellulose was isolated from the waste leaves of the Butia monosperma plant was tailored into cellulose/GO/TiO2–Bi material via green and one-step method for photocatalytic degradation of methylene blue (MB) under the natural sunlight and UV light. The encroachment of TiO2–Bi within the cellulose matrix with someway decrement of agglomeration was examined by SEM analysis. The XRD and FTIR analysis suggested the interaction of cellulose, graphene oxide (GO), and TiO2–Bi, resulting in the formation of secondary bonding such as hydrogen bonds, and van der Waal bonds. The results suggested that the cellulose backbone has compatibility to anchor the GO and TiO2–Bi onto the surface; hence, they perform with synergetic approaches for degradation of MB. DRS and PL analysis infers to the synergetic interaction among GO and TiO2–Bi and the role of graphene oxide in photocatalytic performance of fabricated cellulose-based semiconductor. The photocatalytic activity of cellulose/GO/TiO2–Bi composite is discussed in form of charge transfer and electron/hole recombination stoppage by the synergetic effect of GO and TiO2–Bi anchored within cellulose backbone. The cellulose/GO/TiO2–Bi composite displayed noteworthy photocatalytic performance for the degradation of MB under solar light and UV light. This work will underpin the extension of research areas where the biotemplate-based promising materials are synthesized for photocatalytic applications. [ABSTRACT FROM AUTHOR]