Molecular mobility of imidazoles in molten state as a key factor to enhance proton conductivity

Jarumaneeroj, Chatchai; Tashiro, Kohji; Chirachanchai, Suwabun

doi:10.1016/j.jpowsour.2013.10.126

Cited by 19 publications

(30 citation statements)

References 32 publications

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“…The ability of alkyl urocanate for enhancing proton diffusion in SPEEK membrane can be presented by the role of imidazole ring as proton carrier. It is remarked that no acid doped in this system as descripted in the experimental part in previous report . To emphasize the role of hydronium ion and alkyl urocanate ion, SPEEK‐H 3 O + model and SPEEK‐C4U ion model distinctly in our study.…”

Section: Methodsmentioning

confidence: 52%

“…C1U and C4U are alkyl urocanates designed to blend with SPEEK for proton conductivity enhancement at high temperature . However, the molecular mobility of C1U might be slow as it has long T1‐relaxation time and lower proton conductivity in comparison with C4U.…”

Section: Methodsmentioning

confidence: 99%

“…The water channels of SPEEK membrane, which is narrower and has less connected hydrophilic channels compared to that of Nafion membrane help to reduce the problems associated with high water drag at high temperature . The polymer membrane blended with heterocyclic material can enhance the proton conductivity to range of 10 −3 –10 −2 S cm −1 above 120 °C …”

Section: Introductionmentioning

confidence: 99%

“…Recently, butyl urocanate (C4U) was found to be a good choice to facilitate the proton conductivity as an additive in SPEEK membrane at high operating temperature up to 170 °C . Number of previous experimental and theoretical studies is about the membrane structure including morphology and the characteristics of the transport properties of the sulfonated polymer membranes have been mentioned above.…”

Section: Introductionmentioning

confidence: 99%

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Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

Nimmanpipug

Kodchakorn

Lee

et al. 2018

J Polym Sci B Polym Phys

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Proton transport is one of crucial phenomena in electrolytic part highly considered to overcome a limit in fuel cell efficiency improvement. Proton conducting organic electrolyte was modeled and simulated at atomistic level of calculation by doping of butyl urocanate (C4U), a composite material with imidazole substructure, with sulfonated poly(ether ether ketone) (SPEEK) amorphous membrane at various working temperature. Molecular dynamics simulations were used to investigate structural and dynamics characteristic of C4U in the membrane comparing with the SPEEK‐hydronium membrane model as a control. From simulations, thermal effect on water and proton carriers cluster surrounding the sulfonate groups was explored. At higher temperature, the more transport dynamics of C4U ions in SPEEK membranes were found than that of hydronium ions in the control system. Likewise, phase separation of hydrophobic and hydrophilic parts was taken into consideration here. A critical role of the enhancing proton conductivity by increasing the diffusion coefficient at temperature beyond C4U melting point in composite polymer membrane was emphasized. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018, 56, 1625–1635

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Section: Methodsmentioning

confidence: 52%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

Nimmanpipug

Kodchakorn

Lee

et al. 2018

J Polym Sci B Polym Phys

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“…[8] The proton conductivity, thermal properties and crystallograpic data of alkyl urocanates; methyl urocanate (C1U), ethyl urocanate (C2U), iso-propyl urocanate (C3U), butyl urocanate (C4U), pentyl urocanate (C5U), hexyl urocanate (C6U), and heptyl urocanate (C7U), had been analyzed and characterized by previous experimental study. [8] Interesingly, the smallest urocanate (C1U) and largest urocanate (C7U) were not highest proton conductivity but C4U gave the highest proton conductivity at high temperature and lowest melting point. Futuremore, the positions of water molecules occupying in C4U crystal did not assisted for proton transfer while the smaller alkyl urocanates could be.…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Proton Transfer in Methyl Urocanate and Butyl Urocanate

Yana

Chirachanchai

Jarumaneeroj

et al. 2015

Macromolecular Symposia

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Summary: Development of proton conductivity is necessary to improve polymer electrolyte efficiency of proton exchange membrane fuel cell (PEMFC) which is alternative environmentally friendly resource. Modification of polymer electrolyte has been employed using water free polymer instead of hydrated polymer membrane to disregard water loss problem at high temperature. Heterocycles such as imidazole and benzimidazole derivatives was considered for anhydrous membrane modification to encourage proton transfer in polymer electrolyte membrane. Alkyl urocanate was interested as a vehicle for proton transfer between side chains of polymer membrane. In this work, investigation of blending of butyl urocanate in polymer membrane to assist the proton transfer ability was carried out. Energy barrier of proton movement between alkyl urocanate was calculated. The preferred orientation of bimolecular alkyl urocanaetes was initiated by crystallographic data. The energies of various proton position in between neighbouring molecules were calculated to determine the barrier of proton transfer. The density function theory (DFT) with generalized gradient approximation (GGA) and BLYP function was used for calculation. The energy barrier of butyl urocanate was found lower than methyl urocanate corresponding to the previous experimental proton conductivity data.

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Imidazole/(HPO₃)₃‐doped sulfonated poly (ether ether ketone) composite membrane for fuel cells

Liu

Sang

et al. 2015

J of Applied Polymer Sci

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A novel gel of imidazole/(HPO 3 ) 3 was synthesized and incorporated into sulfonated poly (ether ether ketone) (SPEEK) to fabricate composite proton exchange membranes. The composite membranes were characterized by alternating current impedance (AC), thermogravimetry (TG), differential scanning calorimetry (DSC), X-ray diffraction (XRD), scanning electron microscope (SEM) and mechanical property test. Based on the electrochemical performance investigation, the proton conductivity of the membrane is intimately correlated with the temperature and the mass ratio of imidazole/(HPO 3 ) 3 in the composite. The SPEEK/imidazole/(HPO 3 ) 3 24 composite membrane (with 44.4 wt % of imidazole/(HPO 3 ) 3 ) has the optimized performance at 135 C. Mover, the strength of the composite membranes is almost comparable to that of Nafion membrane. V C 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2015, 132, 41946.

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Molecular mobility of imidazoles in molten state as a key factor to enhance proton conductivity

Cited by 19 publications

References 32 publications

Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

DFT Study of Proton Transfer in Methyl Urocanate and Butyl Urocanate

Imidazole/(HPO₃)₃‐doped sulfonated poly (ether ether ketone) composite membrane for fuel cells

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Molecular mobility of imidazoles in molten state as a key factor to enhance proton conductivity

Cited by 19 publications

References 32 publications

Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

Structural and transport phenomena of urocanate‐based proton carrier in sulfonated poly(ether ether ketone) membrane composite

DFT Study of Proton Transfer in Methyl Urocanate and Butyl Urocanate

Imidazole/(HPO3)3‐doped sulfonated poly (ether ether ketone) composite membrane for fuel cells

Contact Info

Product

Resources

About

Imidazole/(HPO₃)₃‐doped sulfonated poly (ether ether ketone) composite membrane for fuel cells