Article

Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere

Mohamed G. El‐DesoukyEgyptian propylene and polypropylene company, Port Said 42511, Egypt;M. Abd El–WahabEgyptian propylene and polypropylene company, Port Said 42511, Egypt;A.A. El-BindaryChemistry Department, Faculty of Science, Damietta University, Damietta, Egypt;H MaddahC HeS CosteuxP Wood-AdamsJ DealyF De SantisR PantaniS GulrezM Ali MohsinH ShaikhA AnisA PuloseM YadavE QuaS Al-ZahraniA SmithE CapelliR KoningsA GheribiP GalliS DanesiT SimonazziM ShibataZ XiaochuanR YosomiyaA AshoriA NourbakhshA El-SabbaghL SteuernagelD MeinersG ZiegmannJ BeaugrandF BerzinS BorysiakQ ShubhraA AlamM QuaiyyumJ VargaN HassanA ShahatA El-DidamonyM El-DesoukyEgyptian propylene and polypropylene company, Port Said 42511, Egypt;A El-BindaryChemistry Department, Faculty of Science, Damietta University, Damietta, Egypt;B Meza-GonzlezR Gmez-EspinosaF Corts-GuzmnL IsseroffE CarterM ZhouX XiongD DrummerB JiangJ WuX WangH LiF WangY HuZ YaoS LiuL ZhangB HeA KumarX JiangW ZhangG ShaoN HassanA ShahatA El-DidamonyM El-DesoukyEgyptian propylene and polypropylene company, Port Said 42511, Egypt;A El-BindaryChemistry Department, Faculty of Science, Damietta University, Damietta, Egypt;J YuG LiuA LiuY MengB ShinF ShanN HassanA ShahatA El-DidamonyM El-DesoukyEgyptian propylene and polypropylene company, Port Said 42511, Egypt;A El-BindaryChemistry Department, Faculty of Science, Damietta University, Damietta, Egypt;EquilibriumN Mohammadi-RadM EsrafiliJ SardroodiV MalinenkoL AleshinaA PergamentG GermakF BenabidN KharchiF ZouaiA.-H MouradD BenachourR ArroyoM IbrahimS El-Khodary

2021en

ABI

Abstract

The electronic properties of polymers and polymers reacting with metal oxides can be studied using molecular modeling. Polypropylene (PP) is a synthetic, thermoplastic polymer with high electrical resistivity in this sense. The effect of the addition of metal oxides such as copper oxide (CuO) on the electronic properties of PP was investigated using a computational analysis based on density functional theory. To research PP electronic properties and PP/CuO nanocomposite, DFT theory at B3LYB/6-311g (d, p) level was chosen. The addition of nanosphere metal oxide increased the reactivity of the studied model structures for nanocomposite, according to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations. Because of the interaction of metal oxide with the original polymer, the energy bandgap values decreased.

Identifiers

DOI: 10.33263/briac121.11341147

Citations and references

Cited by 30 references

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