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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity
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A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity

机译：基于磺酸羧酸配体的铜（II）铜（II） - 促进水分促进的质子电导率

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摘要

Proton conduction ability has been investigated in a new Cu(ii) based coordination polymer (CP), {[Cu-2(sba)(2)(bpg)(2)(H2O)(3)]center dot 5H(2)O}(n) (1), synthesized using the combination of 4-sulfobenzoic acid (4-Hsba) and bipyridine-glycoluril (BPG) ligands. Single crystal X-ray structure determination revealed that 1 features 1D porous channels encapsulating a continuous array of water molecules. Proton conductivity measurements reveal a high conductivity value of 0.94 x 10(-2) S cm(-1) at 80 degrees C and 95% RH. The activation energy (E-a) of 0.64 eV demonstrates that the solvate water, coordinated water and hydrophilic groups in the channels promote the mobility of protons in the framework. Water sorption measurements exhibited hysterical behaviour with a high uptake value of 379.07 cm(3) g(-1). Time-dependent measurements revealed that the proton conductivity is retained even after 12 h of measurements. The proton conduction mechanism was validated by ab initio electronic structure calculations using the Nudged Elastic Band (NEB) method with molecular dynamics (MD) simulation studies. The theoretical activation energy is calculated to be 0.54 eV which is in accordance with the experimental value.
机译：已经在新的Cu（II）的配位聚合物（CP）中研究了质子传导能力，{[Cu-2（SBA）（2）（2）（2）（2）（2）（H2O）（3）]中心DOT 5H（2） o}（n）（1），使用4-磺苯甲酸（4-HSBA）和Bi吡啶 - 甘油（BPG）配体的组合合成。单晶X射线结构确定显示，1具有封装连续的水分子阵列的1D多孔通道。质子电导率测量显示80℃和95％RH的高0.94×10（-2）Cm（-1）的高电导率值。 0.64eV的激活能量（E-A）证明了通道中的溶剂化物水，协调水和亲水基团促进了框架中质子的迁移率。水吸附测量表现出歇斯底里的行为，高吸收值为379.07厘米（3 )g（3 )g（-1）。时间依赖的测量表明，即使在12小时后，质子电导率也被保留。通过使用具有分子动力学（MD）仿真研究的闪烁弹性带（NEB）方法，通过AB Initio电子结构计算验证了质子传导机制。理论激活能量计算为0.54eV，这是根据实验值的。

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