An important method for establishing a high-energy, stable and recycled molecular solar heat system is by designing and preparing novel photo-isomerizable molecules with a high enthalpy and a long thermal life by controlling molecular interactions. A meta- and ortho-bis-substituted azobenzene chromophore (AZO) is covalently grafted onto reduced graphene oxide (RGO) for solar thermal storage materials. High grafting degree and close-packed molecules enable intermolecular hydrogen bonds (H-bonds) for both trans-(E) and cis-(Z) isomers of AZO on the surface of nanosheets, resulting in a dramatic increase in enthalpy and lifetime. The metastable Z-form of AZO on RGO is thermally stabilized with a half-life of 52 days by steric hindrance and intermolecular H-bonds calculated using density functional theory (DFT). The AZO-RGO fuel shows a high storage capacity of 138 Wh kg(-1) by optimizing intermolecular H-bonds with a good cycling stability for 50 cycles induced by visible light at 520 nm. Our work opens up a new method for making advanced molecular solar thermal storage materials by tuning molecular interactions on a nano-template.
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http://dx.doi.org/10.1039/c5nr03558a | DOI Listing |
J Phys Chem Lett
January 2025
Molecular Materials and Nanosystems & Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.
Reducing nonradiative recombination is crucial for minimizing voltage losses in metal-halide perovskite solar cells and achieving high power conversion efficiencies. Photoluminescence spectroscopy on complete or partial perovskite solar cell stacks is often used to quantify and disentangle bulk and interface contributions to nonradiative losses. Accurately determining the intrinsic loss in a perovskite layer is key to analyzing the origins of nonradiative recombination and developing defect engineering strategies.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Institute of Physical and Theoretical Chemistry, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Str. 42, Würzburg 97074, Germany.
Diffusion generative models, a class of machine learning techniques, have shown remarkable promise in materials science and chemistry by enabling the precise generation of complex molecular structures. In this article, we propose a novel application of diffusion generative models for stabilizing reactive molecular structures identified through quantum mechanical screening. Specifically, we focus on the design challenge presented by singlet fission (SF), a phenomenon crucial for advancing solar cell efficiency beyond theoretical limits.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
This study investigates the equilibrium geometries of four different Se isomers using the coupled cluster single and double perturbative (CCSD(T)) method, extrapolating to the complete basis sets. The ground-state geometry of the Se isomer with the C structure (2.8715 Å, 2.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Shanghai Key Laboratory of Functional Materials Chemistry, Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry, Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, China.
Currently, the development of polymeric hole-transporting materials (HTMs) lags behind that of small-molecule HTMs in inverted perovskite solar cells (PSCs). A critical challenge is that conventional polymeric HTMs are incapable of forming ultra-thin and conformal coatings like self-assembly monolayers (SAMs), especially for substrates with rough surface morphology. Herein, we address this challenge by designing anchorable polymeric HTMs (CP1 to CP5).
View Article and Find Full Text PDFFluids Barriers CNS
January 2025
Department of Anatomy, Cellular and Molecular Neurobiology Research Group, Faculty of Medicine, Masaryk University, 625 00, Brno, Czech Republic.
Brain metastases (BMs) are the most common intracranial tumors in adults and occur 3-10 times more frequently than primary brain tumors. Despite intensive multimodal therapies, including resection, radiotherapy, and chemotherapy, BMs are associated with poor prognosis and remain challenging to treat. BMs predominantly originate from primary lung (20-56%), breast (5-20%), and melanoma (7-16%) tumors, although they can arise from other cancer types less frequently.
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