Herein, we report a semiconductive, proton-conductive, microporous hydrogen-bonded organic framework (HOF) derived from phenylphosphonic acid and 5,10,15,20-tetrakis[p-phenylphosphonic acid] porphyrin (GTUB5). The structure of GTUB5 was characterized using single crystal X-ray diffraction. A narrow band gap of 1.56 eV was extracted from a UV-Vis spectrum of pure GTUB5 crystals, in excellent agreement with the 1.65 eV band gap obtained from DFT calculations. The same band gap was also measured for GTUB5 in DMSO. The proton conductivity of GTUB5 was measured to be 3.00 × 10 S cm at 75 °C and 75% relative humidity. The surface area was estimated to be 422 m g from grand canonical Monte Carlo simulations. XRD showed that GTUB5 is thermally stable under relative humidities of up to 90% at 90 °C. These findings pave the way for a new family of organic, microporous, and semiconducting materials with high surface areas and high thermal stabilities.
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http://dx.doi.org/10.1038/s41467-020-16977-0 | DOI Listing |
Inorg Chem
December 2024
Laboratory of Complex Heterostructures and Multifunctional Materials, National Institute of Materials Physics, Atomistilor 405A, Magurele 077125, Romania.
CuZnSnSe (CZTSe) is a promising material for thin-film solar cells due to its suitable band gap, high absorption coefficient, and composition of earth-abundant and nontoxic elements. In this study, we prepared CZTSe thin films from Cu/SnSe and ZnSe stacks using a two-step annealing process. Initially, Cu-Sn-Se (CTSe) films were synthesized by sequential deposition and annealing of Cu and SnSe precursors in either a selenium (Se) or tin-selenium (Sn+Se) atmosphere.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA.
Multi-copper oxidases (MCOs) are enzymes of significant interest in biotechnology due to their efficient catalysis of oxygen reduction to water, making them valuable in sustainable energy production and bio-electrochemical applications. This study employs time-dependent density functional theory (TDDFT) to investigate the electronic structure and spectroscopic properties of the Type 1 (T1) copper site in Azurin, which serves as a model for similar sites in MCOs. Four model complexes of varying complexity were derived from the T1 site, including 3 three-coordinate models and 1 four-coordinate model with axial methionine ligation, to explore the impact of molecular branches and axial coordination.
View Article and Find Full Text PDFChem Sci
December 2024
School of Chemical Engineering and Light Industry, Guangdong University of Technology Guangzhou 510006 China
Graphdiyne (GDY) alone as a photocatalyst is unsatisfactory because of its low crystallinity, limited regulation of the band gap, weak photogenerated charge separation, , and heterojunctioning with other materials is necessary to activate the photocatalytic activity of GDY. Through elaborate design, a diacetylene-rich linker (S2) was prepared and employed to construct a crystalline and structurally well-defined GDY-like covalent organic framework (COF, namely S2-TP COF) which merges the merits of both COF and GDY to boost the photocatalytic hydrogen evolution reaction (HER). By theoretical prediction on the donor-acceptor (D-A) pair, two other monoacetylene-bridged COFs (S1-TP COF and S3-TP COF) were prepared for comparison.
View Article and Find Full Text PDFEcotoxicol Environ Saf
December 2024
State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, PR China.
The identification of source in potentially toxic elements (PTEs) in watershed soils is crucial for environmental management. This study addresses the knowledge gap in understanding the combined influence of natural and anthropogenic factors on the spatial pattern of lead (Pb) in the surface soil of the Nanliu River Basin. The main objective was to identify and quantify these influences using an integrated approach of ANOVA, correlation analysis, IDW interpolation, and Local Moran's I.
View Article and Find Full Text PDFJ Photochem Photobiol B
December 2024
Department of Applied Science and Technology, A C Tech, Anna University, Chennai-600025, Tamil Nadu, India.
A novel method for synthesizing nanomaterials involves microbial or phytochemical nano-factories, which offer an eco-friendly, cost-effective, and reliable approach to producing clean and reproducible products. In this study, magnesium oxide nanoparticles (MgO NPs) were synthesized using Avicennia marina, a marine plant, as both a nucleation and stabilizing agent. The MgO NPs were characterized for crystallinity, cut-off wavelength, morphology, thermal stability, and surface properties using XRD, EDX, BET, UV-Visible spectroscopy, DLS, zeta potential analysis, SEM, TEM, TGA/DTA, and PL spectroscopy.
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