Polypeptide for anhydrous proton conductor
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Anhydrous
Proton conductor
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Abstract The energy spectrum of one-dimensional proton conductor described by fermionic model is investigated. The method that allows short-range proton interactions to be taken into account exactly is developed. One-particle proton Green's function is obtained by solving the Larkin equation, while the irreducible Larkin part is calculated in approximation which takes into account the simplest proton scattering processes. It appears that the proton energy spectrum has a band structure and consists of the four groups of the bands. Investigation of the edges of the energy bands and the chemical potential behaviour at different proton concentrations is performed. Keywords: Proton transferhydrogen bondstrong correlationsfermion models
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Solid oxide fuel cells with high-temperature proton conductors (HTPCs) as the electrolyte have attracted intensive attention for years; however, the mechanism for proton transfer in HTPCs remains uncertain so far. In order to uncover the mechanism, ideal BaCeO3 (BCO) and BaZr0.1Ce0.7Y0.1Yb0.1O3-δ without and with an oxygen vacancy (BZCYYb and BZCYYb_V) are studied at the microscopic level by the first-principles approach. Two forms of proton transfer, that is, the H-form and (R-type and S-type) OH-form, are investigated in the aspects of the proton transport path, energy barrier along the path, differential charge density, electrostatic potential, distance between H and O atoms at the transition state of saddle point, as well as the distance between adjacent O atoms. The results indicate that the S-type OH-form in BZCYYb_V is the most favorable realistic mode for proton transfer, which indicates that protons migrate in the form of OH in the presence of oxygen vacancies; doping of Zr, Y, and Yb reduces the electrostatic potential barrier for proton transport, which makes proton transfer much easier in BZCYYb than in BCO, and the introduction of an oxygen vacancy further reduces the electrostatic potential barrier for H-form proton transfer in BZCYYb_V.
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A novel Keggin-type proton conductor shows high proton conductivity, reaching 5.70 × 10−3 S cm−1 at room conditions.
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Development of inorganic proton conductors that are applicable in a wide temperature range is crucial for applications such as fuel cells. Most of the reported proton conductors suffer from limited proton conductivity, especially at low temperature. In addition, the mechanism of proton conduction in the conductors is not fully understood, which limits the rational design of advanced proton conductors. In this work, we report the use of metal oxide solid acid as a promising proton conductor. WO3/ZrO2 (WZ) with different surface acidities is synthesized by controlling the content of WO3 on the surface of ZrO2. It is demonstrated that proton conductivity of WZ samples is closely related with their acidity. WZ with the strongest acidity exhibits the highest proton conduction performance at low temperatures, with a proton conductivity of 3.27 × 10-5 S cm-1 at 14 °C. The excellent performance of the WZ-type proton conductor is clarified with theoretical calculations. The results show that the enhanced water adsorption and the lowered activation barrier for breakage of the O-H bond in surface-adsorbed water are the key to the excellent proton-conductive performance of WZ. The experimental results and mechanistic insights gained in this work suggest that WZ is a promising proton conductor, and tailoring the surface acidity of metal oxides is an effective approach to regulate their proton-conductive performance.
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Imidazole
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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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