Utilizing cellulose-based conducting hydrogels in iontronics

Nyamayaro, Kudzanai; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa

doi:10.1039/d3su00139c

Cited by 5 publications

(1 citation statement)

References 113 publications

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“…These OH groups can be easily modified with different material, resulting in what is known as cellulose derivatives 6 , and can also undergo, mainly, electrostatic hydrogen bonding with one another resulting in an ordered structure 7 , 8 . The intramolecular and intermolecular hydrogen bonds of cellulose chains play an important role in both its mechanical properties and in the adsorption of different materials to cellulose 9 , 10 for different applications such as antifouling 11 – 14 , biomedical applications 15 – 18 , coatings 19 – 23 , and green electronics and energy storage devices 24 – 30 . Cellulose is also currently making its way in several other advanced applications, such as in optoelectronic devices as a replacement to petrochemical-based polymers owing to its ability to manage light interactions 31 – 33 .…”

Section: Introductionmentioning

confidence: 99%

Effect of alkali metals on physical and spectroscopic properties of cellulose

Refaat,

Elhaes,

Ibrahim

2023

Sci Rep

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A 3-unit cellulose model molecule was built and optimized using DFT B3LYP/6-31G(d,p). The electronic properties of the optimized structure of cellulose were investigated in terms of total dipole moment (TDM), HOMO–LUMO band gap (ΔE), and molecular electrostatic potential (MESP). Cellulose demonstrated a TDM of 9.106 Debye and ΔE of 7.647 eV. The hydrogen atom of the hydroxyl group of the CH2OH group of each cellulose unit was replaced by an alkali metal atom (X) such that the 3-unit cellulose once had 1X atom, then 2X, then 3X atoms, where X = Li, Na or K, both without and with 2, 4 and 6 water molecules (W), respectively, to study also the effect of hydration. Without hydration, the values of TDM decreased for all of the proposed interaction, but increased with hydration, while ΔE decreased in all interactions, confirming that interaction cellulose-alkali metal interaction, especially with hydration, resulted in more reactive structures. Mapping of HOMO–LUMO and MESP indicated significant change in the electron density distribution around cellulose under the effect of interaction with the alkali metals, both with and without hydration. The plots of projected density of states also clearly demonstrated the contribution of each alkali metal as well as water in the molecular orbitals, reflecting their effect on the electronic properties of cellulose and cellulose-alkali metals composites. The theoretical calculations were experimentally verified using FTIR and FT-Raman spectroscopy.

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