Conducting polymers are being considered promising candidates for sustainable organic batteries mainly due to their fast electron transport properties and high recyclability. In this work, the key properties of polythiophene and polypyridine have been assessed through a combined theoretical and experimental study focusing on such applications. A theoretical protocol has been developed to calculate redox potentials in solution within the framework of the density functional theory and using continuous solvation models. Here, the evolution of the electrochemical properties of solvated oligomers as a function of the length of the chain is analyzed and then the polymer properties are estimated via linear regressions using ordinary least square. The predicted values were verified against our electrochemical experiments. This protocol can now be employed to screen a large database of compounds in order to identify organic electrodes with superior properties.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c6cp07435a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Experimental and computational approach on the corrosion inhibition properties of two newly pyrazole derivatives on carbon steel in acid medium.
Sci Rep
January 2025
LCEA Laboratory, Faculty of Sciences, Mohammed Premier University, Oujda, Morocco.
In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.
View Article and Find Full Text PDFAnticorrosion properties of ionic liquid functionalized graphene oxide epoxy composite coating on the carbon steel for CCUS environment.
Environ Sci Pollut Res Int
January 2025
Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India.
The adoption of carbon capture, utilization, and storage (CCUS) technology is increasingly prevalent, driven by the global initiative to conserve energy and reduce emissions. Nevertheless, CCUS has the potential to induce corrosion in equipment, particularly in high-pressure environments containing carbon dioxide (CO). Therefore, anti-corrosion protection is necessary for the metal utilized for CO production and storage equipment.
View Article and Find Full Text PDFZn-doped CaP coating equips Ti implants with corrosion resistance, biomineralization, antibacterial and immunotolerant activities.
J Adv Res
January 2025
National Institute of Research and Development for Optoelectronics - INOE 2000, 409 Atomistilor St. 077125 Magurele, Romania. Electronic address:
Introduction: Chronic inflammation leading to implant failure present major challenges in orthopedics, dentistry, and reconstructive surgery. Titanium alloys, while widely used, often provoke inflammatory complications. Zinc-doped calcium phosphate (CaP) coatings offer potential to enhance implant integration by improving corrosion resistance, bioactivity, and immunocompatibility.
View Article and Find Full Text PDFAn integrated and multifunctional homemade cell sensor platform based on Si-d-CQDs and CRISPR-Cas12a for CD31 detection during endothelial-to-mesenchymal transition.
Talanta
January 2025
Department of Laboratory Medicine, Taihe hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, China; Hubei Key Laboratory of Embryonic Stem Cell research, Hubei University of Medicine, Shiyan, 442000, Hubei, China; Clinical molecular diagnostic center, Taihe hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, China. Electronic address:
Endothelial-to-mesenchymal transition (EndMT) plays a crucial role in the initiation and progression of atherosclerosis and various disease processes. Cluster of differentiation 31 (CD31) is a significant marker in EndMT. Detecting CD31 is essential for early-stage monitoring of EndMT and diagnosing atherosclerosis.
View Article and Find Full Text PDFHigh-sensitivity flexible electrochemical sensor for real-time multi-analyte sweat analysis.
Talanta
January 2025
School of Material Science and Engineering, Shanghai University of Engineering Science, Shanghai, 201620, PR China. Electronic address:
Flexible sweat sensors play a crucial role in health monitoring and disease prevention by enabling real-time, non-invasive assessment of human physiological conditions. Sweat contains a variety of biomarkers, offering valuable insights into an individual's health status. In this study, we developed an advanced flexible electrochemical sensor featuring reduced graphene oxide (rGO)-based electrodes, modified with a composite material comprising nitrogen and sulfur co-doped holey graphene (HG) and MXene, with in-situ-grown TiO nanoparticles on the MXene.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!