Theoretical Calculations of Organic Salts and Their Correlation with Proton Conductivity
Theoretical Calculations of Organic Salts and Their Correlation with Proton Conductivity
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DOI：
10.1021/acsapm.3c00045
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发表时间：
2023-05
影响因子：
5
通讯作者：
Keiichiro Maegawa;Towa Bunno;Ibuki Yokoyama;Atsushi Nagai;A. Matsuda
中科院分区：
文献类型：
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作者：
Keiichiro Maegawa;Towa Bunno;Ibuki Yokoyama;Atsushi Nagai;A. Matsuda
在高温聚合物电解质膜燃料电池领域，质子导体能否应用于高温无水条件引起了人们的关注。因此，聚(4-乙烯基吡啶)S不仅是一种以吡啶环为碱基的有机给体聚合物，而且还是一种耐热材料。我们通过酸碱反应将各种酸作为受体引入到聚合物侧链中，形成了聚(4-乙烯基吡啶盐)S(PVPYSA)。用密度泛函理论验证了取代基设计作为PVPYSA聚合物侧链的模型，讨论了影响其高质子电导或低质子电导的因素。结果表明，酸碱之间质子化原子间距的缩短提高了有机盐的导电性。此外，所用酸基的pKa值和质子数对质子电导率也有影响。
In the field of high-temperature polymer electrolyte membrane fuel cells, the concern over the proton conductor possible to apply to the high-temperature anhydrous condition has risen. Thus, poly(4-vinylpyridine)s were employed as not only an organic donor polymer with pyridine rings as the base but also heat-resistant materials. We introduced various acids as the acceptors into the polymer side chain through the acid–base reaction to form poly(4-vinylpyridinium salt)s (PVPySAs). The verification that the substituent design as the model in the polymer side chain of PVPySAs by the density functional theory was carried out to discuss what influences their high or low proton conductions. The results indicated that the shortened protonated atomic distance between acid and base moieties enhanced the conductivity of the organic salts. In addition, the pKaand number of protons of the used acid groups give an effect on the proton conductivity.