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Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions.
J Mol Model
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani - K. K. Birla Goa Campus, Zuarinagar, 403726, Goa, India.
Context: Donor-acceptor (D-A) complexes, formed between two or more molecules held together by intermolecular forces, show interesting tunable properties and found applications in diverse fields, including semiconductors, catalysis, and sensors. In this study, we investigated the D-A complexes formed between perylene and 7,7,8,8-tetracyanoquinodimethane (TCNQ) and their chalcogen (S, Se) and fluorine derivatives. It was observed that interaction energies due to complex formation increase while the HOMO-LUMO gaps decrease with chalcogen substitutions.
View Article and Find Full Text PDFPhotocatalytic detoxification of a sulfur mustard simulant using donor-enhanced porphyrin-based covalent-organic frameworks.
Nanoscale
January 2025
Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory of Function Materials for Molecule & Structure Construction, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China.
Photocatalytic detoxification of sulfur mustards (, bis (2-chloroethyl) sulfide, SM) is an effective approach for protecting the ecological environment and human health. In order to fabricate COFs with high performance for the selective transformation of the SM simulant 2-chloroethyl ethyl sulfide (CEES) to nontoxic 2-chloroethyl ethyl sulfoxide (CEESO), three porphyrin-based COFs with different donor groups (R = H, OH, and OMe) were synthesized. Among these COFs, COF-OMe, which possesses the strongest electron-donating ability, demonstrated a faster and higher detoxification rate of CEES at various concentrations, achieving selective oxidation of CEES to non-toxic CEESO with 99.
View Article and Find Full Text PDFAdvanced Nodular Thin Dense Chromium Coating: Superior Corrosion Resistance.
ACS Appl Mater Interfaces
January 2025
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands.
Chromium-based functional coatings (CFCs) are widely recognized for their outstanding wear and corrosion resistance across diverse industrial sectors. However, despite advancements in deposition techniques and microstructural enhancements, many contemporary CFCs remain vulnerable to degradation in highly corrosive environments. For the first time, this research delivers a thorough characterization of the corrosion resistance of advanced CFCs, focusing on the performance of a 5 μm thin dense chromium (TDC) coating.
View Article and Find Full Text PDFStress Relaxation for Lead Iodide Nucleation in Efficient Perovskite Solar Cells.
Adv Mater
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Key Lab of Artificial Micro- and Nano-Structures of Ministry of Education of China, School of Physics and Technology, Wuhan University, Wuhan, 430072, China.
Porous lead iodide (PbI) film is crucial for the complete reaction between PbI and ammonium salts in sequential-deposition technology so as to achieve high crystallinity perovskite film. Herein, it is found that the tensile stress in tin (IV) oxide (SnO) electron transport layer (ETL) is a key factor influencing the morphology and crystallization of PbI films. Focusing on this, lithium trifluoromethanesulfonate (LiOTf) is used as an interfacial modifier in the SnO/PbI interface to decrease the tensile stress to reduce the necessary critical Gibbs free energy for PbI nuclei formation.
View Article and Find Full Text PDFUltrafast Preparation of High-Entropy NASICON Cathode Enables Stabilized Multielectron Redox and Wide-Temperature (-50-60 °C) Workability in Sodium-Ion Batteries.
Adv Mater
January 2025
MOE Key Laboratory for UV Light-Emitting Materials and Technology, Department of Physics, Northeast Normal University, Changchun, 130024, P. R. China.
Avoiding severe structural distortion, irreversible phase transition, and realizing the stabilized multielectron redox are vital for promoting the development of high-performance NASICON-type cathode materials for sodium-ion batteries (SIBs). Herein, a high-entropy NaVFeTiMnCr(PO) (HE-NaTMP) cathode material is prepared by ultrafast high-temperature shock, which inhibits the possibility of phase separation and achieves reversible and stable multielectron transfer of 2.4/2.
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