Prospect of DFT utilization in polymer-graphene composites for electromagnetic interference shielding application: A review

JT Orasugh, SS Ray - Polymers, 2022 - mdpi.com
The improvement in current materials science has prompted a developing need to capture
the peculiarities that determine the properties of materials and how they are processed on …

Redox Active Organic-Carbon Composites for Capacitive Electrodes: A Review

J N'Diaye, R Bagchi, JY Howe, K Lian - Sustainable Chemistry, 2021 - mdpi.com
The pressing concerns of environmental sustainability and growing needs of clean energy
have raised the demands of carbon and organic based energy storage materials to a higher …

Computational understanding of the structural and electronic properties of the GeS–graphene contact

H Chen, J Zhao, J Huang, Y Liang - Physical Chemistry Chemical …, 2019 - pubs.rsc.org
Two-dimensional (2D) metal–semiconductor junctions have shown significant potential for
nanoelectronic and optoelectronic applications. Herein, the structural and electronic …

Electrosynthesis of polypyrrole-reinforced helical α-MoO3 microribbons for high-energy aqueous Al3+-ion pseudocapacitors

AE Elkholy, TT Duignan, R Knibbe, XS Zhao - Electrochimica Acta, 2022 - Elsevier
Orthorhombic molybdenum trioxide (α-MoO 3) is a promising electrode material for aqueous
electrochemical metal-ion storage due to its unique layered structure. However, its poor …

Recycling primary batteries into advanced graphene flake-based multifunctional smart textiles for energy storage, strain sensing, electromagnetic interference …

T Suryaprabha, T Kiruthika, P Selvamurugan… - Journal of Cleaner …, 2024 - Elsevier
Batteries are extensively used owing to their pivotal role in energy storage. However, their
adverse environmental impact remains a significant challenge. The prevailing technologies …

Investigation of graphene loaded polypyrrole for lithium-ion battery

O Folorunso, Y Hamam, R Sadiku, SS Ray… - Materials Today …, 2021 - Elsevier
The discredit state of lithium-ion (Ln) battery is as a result of the challenges associated with
electrodes, inadequate power and energy densities. For a battery to be classified as suitable …

Iron nanoparticles embedded in polypyrrole and tellurium oxide ternary nanocomposites for electrical conductivity and electromagnetic interference shielding

BM Basavaraja Patel, M Revanasiddappa… - Journal of Materials …, 2023 - Springer
The iron nanoparticles (FeNPs) embedded in polypyrrole (PPy/Fe) with tellurium oxide
(PPy/Fe@ TeO2) nanocomposites were prepared by in situ polymerization using Green tea …

Evidence of charge transfer across the organic-inorganic hetero-junction based visible light driven photo-catalyst

N Luhakhra, SK Tiwari - Colloids and Surfaces A: Physicochemical and …, 2023 - Elsevier
Organic-inorganic hetero-junction based catalysts with efficient charge separation ability for
superior photo-catalytic activity have been developed by chemical methods. Titanium …

Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations

M Zouaoui-Rabah, L Bekri, M Hedidi, AM Elhorri… - Journal of Molecular …, 2023 - Springer
Context This article is based on the study of pyrrolic derivatives and their oligomers.
Knowing that, pyrrolic derivatives are widely studied on an industrial scale. The aim of this …

[HTML][HTML] Investigating the influence of doping graphene with silicon and germanium on the adsorption of silver (I)

MR Jalali Sarvestani, R Ahmadi - Journal of Water and Environmental …, 2019 - jwent.net
In this study, the impact of doping graphene with silicon and germanium on the adsorption of
Ag+ was evaluated by density functional theory. At the outset, the structures of silver …