Lightweight, Flexible and High Energies Absorption Property of PbO 2 Doped Polymer Blend for Various Renewable Approache
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Transactions on Electrical and Electronic Materials https://doi.org/10.1007/s42341-020-00244-6
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Lightweight, Flexible and High Energies Absorption Property of PbO2 Doped Polymer Blend for Various Renewable Approaches Hind Ahmed1 · Ahmed Hashim1 Received: 10 April 2020 / Revised: 8 September 2020 / Accepted: 11 September 2020 © The Korean Institute of Electrical and Electronic Material Engineers 2020
Abstract This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO2) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO), energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity. The spectroscopic characteristics (IR, NMR and UV) for (PVA-PEG-PbO2) (78Atom) were investigated at the same large level of theory. The results showed that the functional used in the description of the studied molecular systems has been proved its validity in calculating the geometrical parameters and it is a suitable for studying the geometry optimization and calculating the HOMO and LUMO energies for the organic molecular systems. The final results indicated to the PVA-PEG-PbO2 structure can be considered as promising materials for various renewable energies approaches. Keywords LanL2DZ · Renewable energy · Spectral properties · PbO2 · DFT · Blend
1 Introduction Polymer matrix that doped with nanosized phase like nanoparticles, nanofibers, nanosheets, and nanotubes, etc. called polymer nanocomposites, have the physical characteristics of these nanocomposites mostly depend on contact polymer molecules with nanofillers [1]. The study of metal–organic structures (MOFs) is unceasingly increasing the attention of chemists working in material chemistry, crystal engineering and solidstatechemistry because of their gifted applications in multidisciplinaryfields like electronics and magnetism, photoluminescence, gas absorption, and numerous others [2]. Nanocomposites are a navel type of materials complete with nano-sized additive. Inorganic nanoparticles mixed with organic (polymer) are called organic/inorganic hybrids [3]. Hydrogen bonding interactions are the greatestusually used force for the building and/or modulation of MOFs [4]. In nature there is aneasily biodegradable material and watersoluble, it is polyvinyl alcohol (PVA); therefore, it represents as an eco-friendly [5]. It may be functional naturally * Ahmed Hashim [email protected] 1
Department of Physics, College of Education for Pure Sciences, University of Babylon, Hillah, Iraq
to produce thin-films with oxide. Strong absorption properties are revealed by PVA polymer in the range (300–500) nm in the (ultra-violet) (UV) spectra [6]. A combined DFT study and a statistical survey revealed that tetra bonds with ahemidirectionally coordinated lead center happe
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