Preparation of phosphorylated nata‐de‐coco for polymer electrolyte membrane applications

Radiman, Cynthia Linaya; Rifathin, Annisa

doi:10.1002/app.39180

Cited by 14 publications

(22 citation statements)

References 29 publications

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“…-O δ-will also interact with other protonated water molecules leading to increased proton transfer and increasing the conductivity of the phosphorylated nata de coco membrane. Intermolecular interaction between polymer chains will fall and interaction between phosphate groups and water will subsequently rise [13]. The average value of ΔE, ΔG and ΔH for the interaction between water molecule and nata de coco dimer increased gradually at addition of 1-2 water molecules, decreased gradually up to addition of five water molecules, and were relatively constant for the next addition of water molecules.…”

Section: Proton Transfer and Hydrationmentioning

confidence: 99%

“…This is consistent with previous research suggesting that proton dissociation is tied to the proportion of water and phosphoric acid in the system; phosphorylated nata de coco is comprised of hydrophobic and hydrophilic domains allowing proton transfer to occur through cluster networks. With water in the media, a balance between protons and hydroxyl ions is established [13]. The bonding energy tends to be similar, with a rise in bonding energy corresponding to increased hydration.…”

Section: Proton Transfer and Hydrationmentioning

confidence: 99%

“…In addition, hydrophilic and phosphate rings are able to form intermolecular hydrogen bonds and between water molecules. The rate at which the electrolyte membrane bonds with water will determine the proton transfer rate [13].…”

Section: Introductionmentioning

confidence: 99%

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<i>Ab Initio</i> Study of Proton Transfer and Hydration in Phosphorylated Nata de Coco

2017

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This research aims to calculate energetics parameters, hydrogen bonding, characteristics local hydration, and proton transfer in phosphorylated nata de coco (NDCF) membrane using ab initio method. The minimum energy structure of NDCF membranes and the addition of n water molecules (n = 1-10) Calculation of the rotational energy at the center of C-O indicates that the pyranose ring structure, with a maximum barrier energies of~12.5 J/mol, is much more flexible than the aromatic backbones of sulfonated poly(phenylene) sulfone (sPSO2) and the polytetrafluoroethylene (PTFE) backbones in perfluorosulfonic acid ionomers (PFSA). These energy calculations provide the basis that the flexibility of the pyranose ring and the hydrogen bonding between water molecules and phosphonate groups influence the transfer of protons in the membrane of NDCF. Keywords: proton transfer; ab initio; nata de coco ABSTRAK Penelitian ini bertujuan untuk menghitung parameter energetika, ikatan hidrogen, karakteristik hidrasi lokal, dan transfer proton pada membran nata de coco terfosfosfatasi menggunakan metode ab initio. Struktur energi minimum untuk nata de coco terfosfatasi dan penambahan n molekul air (n = 1-10) yang ditentukan dengan metode B3LYP/6-311G(d) menunjukkan bahwa untuk disosiasi proton minimal dibutuhkan empat molekul air. Proton yang terdisosiasi distabilkan dengan terbentuknya ion-ion hidronium, Zundel dan Eigen. Perhitungan energi interaksi dengan n molekul air menunjukkan perubahan energi (∆E), dan perubahan entalpi (∆H) yang semakin negatif. Hal ini

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Section: Proton Transfer and Hydrationmentioning

confidence: 99%

Section: Proton Transfer and Hydrationmentioning

confidence: 99%

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<i>Ab Initio</i> Study of Proton Transfer and Hydration in Phosphorylated Nata de Coco

2017

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“…One of membranes which have a potential to be used in PEMFC is phosphorylated nata de coco membrane. Studies' findings showed that proton conductivity of phosphated nata de coco membrane is almost close to Nafion 117's conductivity which is of 1.20 x 10 -2 S/cm [14]. Nata de coco is selected for this study since it relatively spends low cost, easily to obtain and has good mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Analysis of Intermolecular Hydrogen Bond Interaction in "Phosphorylated Nata De Coco - Water"

2018

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“…In addition, the hydrophilic and sulfonic group can form intramolecular and intermolecular hydrogen bonding. The ability of electrolyte membrane to take water will determine its ability to conduct proton [17].…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of hydration and proton transfer on sulfonated nata de coco

2016

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The repeating unit of sulfonated "nata de coco" is D-glucose sulfonate. This research aims to determine the most stable structures of sulfonated nata de coco polymer membrane, the energy and hydrogen bonds, in order to understand the characteristics, local hydration, and proton transfer on the membrane on the ab initio electronic structure calculation. The minimum energy structure for its monomer (two, three, four and five) are calculated by B3LYP/6-311G (d) method. The calculations show that there is no significant energy change on the structure interaction of two, three, four and five monomer of sulfonated nata de coco with one water molecule, which is about-18.82 kcal/mole. Those calculations that two monomers form of sulfonated nata de coco might be used to further calculation and research, because it can be considered as the representative for their polymer. The optimization and B3LYP/6-311G (d) calculation shows the amount of water molecule used for proton transfer is closely related to the formation of hydrogen bonding with sulfonic group. By the addition of one or two water molecule, the dissociated proton is stabilized by formation of hydronium ion. For further addition of water molecule (three to ten water molecules), the proton dissociation is also stabilized by the formation of Zundel ion and Eigen ion. The calculation of interaction energy with n water molecule (n = 1-10) shows that both energy change (∆E), and enthalpy change (∆H) are more negative. This implies that the interaction with water molecule is stronger. The bonding energy is about 14.0-16.5 kcal/mole per water molecule. On the addition of four and eight water molecules, proton dissociation forms two Zundel ion and two Eigen ions and causes lower bonding energy about 2 kcal/mole. Those optimization and energy calculations conclude that the formation of hydrogen bonding among water molecule and sulfonic group affects proton transfer on sulfonated nata de coco membrane. KEYWORDS Energy Fuel cell Proton transfer Proton dissociation Ab initio calculation Sulfonated nata de coco

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Preparation of phosphorylated nata‐de‐coco for polymer electrolyte membrane applications

Cited by 14 publications

References 29 publications

<i>Ab Initio</i> Study of Proton Transfer and Hydration in Phosphorylated Nata de Coco

<i>Ab Initio</i> Study of Proton Transfer and Hydration in Phosphorylated Nata de Coco

Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Analysis of Intermolecular Hydrogen Bond Interaction in "Phosphorylated Nata De Coco - Water"

Ab initio calculation of hydration and proton transfer on sulfonated nata de coco

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