Electric conductivity of benzimidazolium azelate as a function of competitive variables: Temperature and hydrostatic pressure

Ławniczak, Paweł; Zdanowska-Fra̧czek, M.; Frączek, Z.J.; Pogorzelec‐Glaser, Katarzyna; Pawlaczyk, Cz.

doi:10.1016/j.ssi.2012.01.041

Cited by 16 publications

(25 citation statements)

References 11 publications

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“…14 The pyrazole molecule, like other nitrogen-containing heterocycles (triazole, imidazole, benzimidazole), crystallizes in layer crystal structures held together by a hydrogen bond network, where protons can easily migrate through the crystal within the layers. [15][16][17][18][19][20][21][22] In the case of proton conductors, several proton diffusion mechanisms such as the Grotthuss process, the translocation mechanism, the vehicle mechanism, proton tunneling, and the solitonic mechanism have been proposed to explain the conducting properties. 23,24 The present study was carried out to provide detailed structural, electrical, and optical properties of this new proton conducting material.…”

Section: Introductionmentioning

confidence: 99%

Order–disorder phase transition in an anhydrous pyrazole-based proton conductor: the enhancement of electrical transport properties

Widelicka

Pogorzelec‐Glaser

Pietraszko

et al. 2017

Phys. Chem. Chem. Phys.

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The crystal structure of 1H-pyrazol-2-ium hydrogen oxalate has been studied at 100 K. It consists of two-dimensional layers built with one-dimensional chains that contain pyrazolium and oxalate acids bonded by N-HO and O-HO hydrogen bonds. According to the X-ray data and the Quantum Theory of Atoms in Molecules, it was shown that weak and moderate hydrogen bonds are present in the crystal at room temperature. The thermal stability was studied with the DSC, TGA, and DTG methods: three endothermic peaks are observed at 384, 420, and 469 K. Conductivity measurements have been performed in the temperature range from 300 to 433 K. At 383 K the pyrazole-oxalic acid framework loses its rigidity and the crystal undergoes an ordered-disordered phase transition. At this temperature, the value of the activation energy of proton conductivity changes from 1.14 to 2.31 eV. The proton conduction pathways and the transport mechanism have been studied with theoretical methods.

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Section: Introductionmentioning

confidence: 99%

Order–disorder phase transition in an anhydrous pyrazole-based proton conductor: the enhancement of electrical transport properties

Widelicka

Pogorzelec‐Glaser

Pietraszko

et al. 2017

Phys. Chem. Chem. Phys.

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“…The best fit parameter values are presented in Table I. ones [17]. For this purpose, d(p) and a(p) curves were extrapolated up to 800 MPa using an exponential decay function which should give a qualitatively correct fit.…”

Section: Resultsmentioning

confidence: 99%

“…Crucial for our considerations is that BenAze proton transfer path consists of three different types of hydrogen bridges [17]. Namely, there are O-H· · · O (2.54 and 2.56 Å), N-H· · · O (2.64 and 2.72 Å) and N-H· · · N (2.732 and 2.651 Å) bonds.…”

Section: The Proton Conductivity Model Of Benazementioning

confidence: 99%

“…Moreover, a detailed description of the proton migration path was proposed [18]. The proton conductivity studies performed at different thermodynamic conditions [17][18][19][20] disclosed that BenAze is extremely sensitive to external pressure. In particular, the proton conductivity values decrease with increasing pressure and the significant change of the conductivity characteristics shape is observed from linear (an Arrhenius-type behavior) to nonlinear ones.…”

Section: Introductionmentioning

confidence: 99%

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The proton conductivity in benzimidazolium azelate under moderate pressure

et al. 2015

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The kinetic Monte Carlo method is applied to examine effects of hydrostatic pressure on the benzimidazolium azelate (BenAze) proton conductivity. Following the experimental indications the recently proposed model has been modified to simulate the transport phenomena under moderate pressure, resulting in a very good agreement between numerical and experimental results. We demonstrate that the pressure-induced changes in the proton conductivity can be attributed to solely two parameters: the length of the hydrogen bond and the amplitude of lattice vibrations while other processes play a more minor role. It may provide an insight into tailoring new materials with improved proton-conducting properties. Furthermore, in high-pressure regime we anticipate the crossover from the increasing to decreasing temperature dependence of the proton conductivity resulting from the changes in the hydrogen-bond activation barrier with increased pressure.

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“…This problem in dicarboxylic acids salts with heterocyclic molecules was investigated by MacDonald and coworkers . These crystals have layered structure with various architectures of hydrogen‐bonding network system allowing proton migration through the crystal: moderate N─H⋯O between heterocyclic molecules, strong O─H⋯O between dicarboxylic acids molecules, and weak C─H⋯O bonds between the layers …”

Section: Introductionmentioning

confidence: 99%

Spectroscopic investigations of the new anhydrous proton‐conducting compound of pyrazole with oxalate acid

Widelicka

Pogorzelec‐Glaser

Pankiewicz

et al. 2019

J Raman Spectroscopy

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Dicarboxylic acid salts are a good group of compounds in which one can study a variety of supramolecular structures as dimers, catemer chains, and rings and are interesting for crystal engineering of proton conductors for applications in solid‐state hydrogen fuel cells. The optical properties of the new proton‐conducting compound of pyrazole with oxalate acid were investigated using Raman and IR spectroscopy taking into account the formal classification of the fundamental modes. To gain more information on the intermolecular interactions and molecular vibrations, experimental data obtained for 1H‐pyrazol‐2‐ium hydrogen oxalate salt were supported by the quantum‐chemical calculations (density functional theory), Hirshfield surfaces and fingerprint plots analysis, and Bader theory calculations. Topological properties of the planar oxalic acid dimer and oxalic acid pyrazole tetramer have been calculated within the quantum theory of atoms in molecules, and it was shown that dominant types of interactions in the investigated salt are medium strength hydrogen‐bonding interactions.

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Electric conductivity of benzimidazolium azelate as a function of competitive variables: Temperature and hydrostatic pressure

Cited by 16 publications

References 11 publications

Order–disorder phase transition in an anhydrous pyrazole-based proton conductor: the enhancement of electrical transport properties

Order–disorder phase transition in an anhydrous pyrazole-based proton conductor: the enhancement of electrical transport properties

The proton conductivity in benzimidazolium azelate under moderate pressure

Spectroscopic investigations of the new anhydrous proton‐conducting compound of pyrazole with oxalate acid

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