Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly(oxadiazole) membranes

Abdolmaleki, Amir; Eskandari, Kiamars; Molavian, Mohammad Reza

doi:10.1016/j.polymer.2016.02.011

Cited by 27 publications

(22 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Investigation of the mechanism of proton transfer and performance of different protogenic groups helps to improve membranes efficiency . In our previous works, we reported two theoretical studies on the role of different protogenic groups and functional groups on proton conductivity that confirms the presence of amphoteric groups in polymer backbone improve hydrogen bonding and proton transfer. Also, Kumar et al .…”

Section: Introductionmentioning

confidence: 86%

A new sulfonated poly(ether sulfone) hybrid with low humidity dependence for high‐temperature proton exchange membrane fuel cell applications

Molavian

Abdolmaleki

Tadavani

et al. 2017

J of Applied Polymer Sci

Self Cite

View full text Add to dashboard Cite

A new sulfonated poly(ether sulfone) (PES) hybrid with low humidity dependence was prepared based on a new synthesized PES and Udel as a commercial PES. The PES was synthesized based on a pyridine containing diol which is able to change between pyridine and pyridinium salt forms during the cell performance (acidic condition) and facilitate proton transfer. The presence of nitrogen group increases inter and intramolecular interactions in the membrane and enhance proton hopping mechanism. Thermogravimetrical analysis of PES hybrid shows good thermal stability. Proton conductivity measurements were evaluated on a fuel cell test station, showing that the membrane has better performance under lower humidity (relative humidity 5 60%) compare to the fully hydrated condition (relative humidity 5 100%). The results reveal that proton transfer might be mainly accomplished through proton hopping mechanism at higher temperatures. The membrane also shows significant proton conductivity at 120 8C (about 6.6 mS cm 21 at RH 5 30%).

show abstract

Section: Introductionmentioning

confidence: 86%

A new sulfonated poly(ether sulfone) hybrid with low humidity dependence for high‐temperature proton exchange membrane fuel cell applications

Molavian

Abdolmaleki

Tadavani

et al. 2017

J of Applied Polymer Sci

Self Cite

View full text Add to dashboard Cite

show abstract

“…These kinds of hydrogen bonds are electrostatic. 25 Investigation of hydrogen bond energy for the one structural unit of SPI…”

Section: Qtaim Analysismentioning

confidence: 99%

A novel sulfonated aromatic polyimide synthesis and characterization: Energy calculations, QTAIM simulation study of the hydrated structure of one unit

Yıldıko

Tanrıverdı

2022

Bulletin Korean Chem Soc

View full text Add to dashboard Cite

A new type of sulfonated polyimide was synthesized from a one‐step polycondensation reaction with perylene‐3,4,9,10‐tetracarboxylic dianhydride and 4,4′‐diamino‐2,2′‐stilbenedisulfonic. Pure characterization of sulfonated polyimide (SPI) was performed by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, thermogravimetric analysis, differential thermal gravimetric analysis, ultraviolet–visible spectroscopy, and solubility tests. Moreover, the SPI film was prepared by a thermal imidization step heating procedure. Furthermore, quantum chemical calculations of the synthesized SPI were investigated with density functional theory (DFT) and time‐dependent density functional theory. By calculating the frontiers molecular orbital energies of the obtained polyimide, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the energy gap (Δ) values were found for the one structural unit and three structural units of SPI, respectively. Also, QTAIM was carried out based on the AIMAll program. With the increase in water molecules, the average electronic energy density (HBCP) value decreased according to the results of QTAIM. The SPI can be used as a potential membrane in fuel cells.

show abstract

“…PEEK can be functionalized by sulphonation or phosphonation applications, which are widely applied to enhance the proton conductivity of PEM. Some studies demonstrated that sulphonation is much more effective than phosphonation for improved proton conductivity . Sulphuric acid treatment of polyether ether ketone polymer is an electrophilic reaction that causes the charged groups to interact with the chain.…”

Section: Introductionmentioning

confidence: 99%

“…Some studies demonstrated that sulphonation is much more effective than phosphonation for improved proton conductivity. [25,26] Sulphuric acid treatment of polyether ether ketone polymer is an electrophilic reaction that causes the charged groups to interact with the chain. The hydrogen sulphate ion (HSO 4 − ) is attached to the polymer structure's bond and makes the polymer ion exchangeable.…”

Section: Introductionmentioning

confidence: 99%

Incorporating sepiolite and kaolinite to improve the performance of SPEEK composite membranes for proton exchange membrane fuel cells

Çalı

Şahin

2019

Can J Chem Eng

View full text Add to dashboard Cite

SPEEK polymer based thermally crosslinked polymer membranes are prepared by sol‐gel synthesis using kaolinite and sepiolite clays as additives. Characterization tests, ie, mechanical stability, thermal gravimetric analysis, ion exchange capability, swelling properties, water uptake capacities, electrochemical impedance spectroscopy analysis, and Fourier transform infrared spectroscopy (FTIR) analysis of the membranes were conducted. The sepiolite and kaolinite addition enhanced the thermal stability and the thermal crosslinking reduced the swelling capacity of the synthesized membranes. Proton conductivity results were increased from 0.172 to 0.268 S cm−1 by adding 9% of kaolinite, and to 0.329 S cm−1 at 80°C by adding 9% of sepiolite to the SPEEK membrane's polymer structure. The fuel cell current density and potential measurements of 141 mA cm−2 and 84.6 mW cm−2 were found respectively at 0.6 V for the SPEEK/S9 membrane, whereas values of 600 mA cm−2 and 348 mW cm−2 were found for the Nafion commercial membrane.

show abstract

Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly(oxadiazole) membranes

Cited by 27 publications

References 54 publications

A new sulfonated poly(ether sulfone) hybrid with low humidity dependence for high‐temperature proton exchange membrane fuel cell applications

A new sulfonated poly(ether sulfone) hybrid with low humidity dependence for high‐temperature proton exchange membrane fuel cell applications

A novel sulfonated aromatic polyimide synthesis and characterization: Energy calculations, QTAIM simulation study of the hydrated structure of one unit

Incorporating sepiolite and kaolinite to improve the performance of SPEEK composite membranes for proton exchange membrane fuel cells

Contact Info

Product

Resources

About