Imidazole and pyrazole-based proton conducting polymers and liquids

Kreuer, Klaus‐Dieter; Fuchs, Annette; Ise, Martin; Spaeth, M.; Maier, Joachim

doi:10.1016/s0013-4686(97)10031-7

Cited by 583 publications

(523 citation statements)

References 13 publications

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“…The dynamical spectra show an improvement in the ν 1 and ν 2 stretches over the harmonic approximation. The most dramatic change, however, is shown in the asymmetric proton stretch, ν 3 .…”

Section: Vibrational Spectra Of Clusters Inclusive Of Critical Numentioning

confidence: 95%

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

2007

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We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantumclassical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl] -, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

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Section: Vibrational Spectra Of Clusters Inclusive Of Critical Numentioning

confidence: 95%

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

2007

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“…It seems that the proton hopping from one N-H site to a free nitrogen contributes to the conductivity of PVTRITPA as in the case of imidazole where the long-range proton transfer occurs throughout the protonic defects, i.e. protons transport between protonated and unprotonated heterocyclic units [9]. In addition, proton hopping from one N-H site to phosphonate ions may also contribute to the conductivity.…”

Section: Conductivity Measurementmentioning

confidence: 99%

“…The procedure is done through the blending of neutral/basic polymer such as with a phosphoric acid, and also by doping the acidic polymer with a heterocyclic molecule [7,8]. For a fast Grotthuss-type mechanism these must enable the formation of protonic defects and provide strongly fluctuating proton donor and acceptor functions in a polar environment [9].…”

Section: Introductionmentioning

confidence: 99%

Proton conducting composite membranes based on poly(1-vinyl-1,2,4-triazole) and nitrilotri (methyl triphosphonic acid)

Gustian

Çelik

Suratno

et al. 2011

Journal of Physics and Chemistry of Solids

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a b s t r a c tPolymer electrolyte composite membranes based on poly(1-vinyl-1,2,4-triazole) (PVTRI) and nitrilotri(methyl triphosphonic acid) (TPA) were investigated. PVTRI was produced by free radical polymerization of 1-vinyl-1,2,4-triazole. The polymer PVTRI was doped with TPA at various molar ratios x ¼ 0.125, x ¼ 0.25, and x ¼ 0.5. The proton transfer from TPA to the triazole rings was proved with Fourier-transform infrared spectroscopy (FT-IR). Thermogravimetry (TG) analysis showed that the samples are thermally stable up to approximately 250 1C. DSC results illustrated the homogeneity of the materials as well as the softening effect of the dopant. Cyclic voltammetry results illustrated that the electrochemical stability domain of the dopant extends over 1.5 V. The maximum proton conductivity has been measured for PVTRITPA-0.25 as 8.5 Â 10 À 4 S cm À 1 at 150 1C.

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“…18 In the latter studies the carrier was incorporated with polymeric anions as a membrane. More recently, 7,19 neat protic ILs were shown to serve well in place of acid or base electrolytes in simple bubbler cells.…”

Section: Introductionmentioning

confidence: 99%

Protic Ionic Liquids: Preparation, Characterization, and Proton Free Energy Level Representation

2007

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We give a perspective on the relations between inorganic and organic cation ionic liquids (ILs), including members with melting points that overlap around the borderline 100°C. We then present data on the synthesis and properties (melting, boiling, glass temperatures, etc.) of a large number of an intermediate group of liquids that cover the ground between equimolar molecular mixtures and ILs, depending on the energetics of transfer of a proton from one member of the pair to the other. These proton-transfer ILs have interesting properties, including the ability to serve as electrolytes in solvent-free fuel cell systems. We provide a basis for assessing their relation to aprotic ILs by means of a Gurney-type proton-transfer free energy level diagram, with approximate values of the energy levels based on free energy of formation and pK a data. The energy level scheme allows us to verify the relation between solvent-free acidic and basic electrolytes, and the familiar aqueous variety, and to identify neutral protic electrolytes that are unavailable in the case of aqueous systems.

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Imidazole and pyrazole-based proton conducting polymers and liquids

Cited by 583 publications

References 13 publications

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

Proton conducting composite membranes based on poly(1-vinyl-1,2,4-triazole) and nitrilotri (methyl triphosphonic acid)

Protic Ionic Liquids: Preparation, Characterization, and Proton Free Energy Level Representation

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