In the field of advanced energy storage, nanostructured Polyaniline (PANI) based materials hold a special place. Extensive studies have been done on the application of PANI in supercapacitors, however, the structure-property relationship of these materials is still not understood. This paper presents a detailed characterization of the novel sodium phytate doped 3D PANI nanofibers anchored on different types of carbon paper for application in supercapacitors. An excellent relationship between the structures and properties of the synthesized samples was found. Remarkable energy storage characteristics with low values of solution, charge transfer and polarization resistance and a specific capacitance of 1106.9 ± 1.5 F g and 779 ± 2.6 F g at current density 0.5 and 10 Ag, respectively, was achieved at optimized conditions. The symmetric supercapacitor assembly showed significant enhancement in both energy density and power density. It delivered an energy density of 95 Wh kg at a power of 846 W kg. At a high-power density of 16.9 kW kg, the energy density can still be kept at 13 Wh kg. Cyclic stability was also checked for 1000 cycles at a current density of 10 Ag having excellent retention, i.e., 96%.
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http://dx.doi.org/10.3390/polym12112705 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Key Laboratory of Low Carbon Energy and Chemical Engineering of Gansu Province, Lanzhou 730050, China.
Na superionic conductor (NASICON)-structure NaMnV(PO) (NVMP) electrode materials reveal highly attractive application prospects due to ultrahigh energy density originating from two-electron reactions. Nevertheless, NVMP also encounters challenges with its poor electronic conductivity, Mn dissolution, and Jahn-Teller distortion. To address this issue, utilizing N-doped carbon layers and carbon nanotubes (CNTs) for dual encapsulation enhances the material's electronic conductivity, creating an effective electron transport network that promotes the rapid diffusion and storage of Na.
View Article and Find Full Text PDFJ 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 PDFJ Mol Model
January 2025
Laboratory of Nanostructures and Advanced Materials, Mechanics and Thermofluids, Faculty of Sciences and Technologies, Hassan II University of Casablanca, B.P 146, 20650, Mohammedia, Morocco.
Context: Designing efficient sensitive materials for the detection of volatile organic compounds (VOCs) such as ethanol, acetone, and benzene is stringent owing to the significant environmental and health risks induced by these compounds, in addition to their role as biomarkers for chronic diseases and food quality. This study investigates the adsorption mechanisms of VOC molecules (ethanol, acetone, and benzene) on both non-oxidized and oxidized SnO (110) monolayers and identifies the most suitable surface for gas sensing applications. For this, we examined structural properties, adsorption energies, density of states, gas responses, and recovery times.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.
An improvement in the computational efficiency of polarizable force field simulations is made through the development of a polarizable Drude water model, SWM3, in combination with the use of Lennard-Jones Particle Mesh Ewald (LJPME) for the treatment of long-range LJ interactions. The experimental bulk properties, density, heat of vaporization, dielectric constant, and self-diffusion constant of the SWM3 model are accurately replicated at ambient condition. The temperature dependence of the bulk properties is also captured except for the density.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0309, United States.
Controlling molecular actions on demand is a critical step toward developing single-molecule functional devices. Such control can be achieved by manipulating the interactions between individual molecules and their nanoscale environment. In this study, we demonstrate the conformational transition of a single pyrrolidine molecule adsorbed on a Cu(100) surface, driven by vibrational excitation through tunneling electrons using scanning tunneling microscopy.
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