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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydroxide Impurity in Ice
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Hydroxide Impurity in Ice

机译：冰中的氢氧化物杂质

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摘要

The role of hydroxide ions in proton mobility in water ice I is studied using both computational methods and isotopic exchange experiments. A strong influence of base adsorbate at the ice nanoparticle surface on proton activity is observed experimentally. Trace doping of the ice surface with base adsorbates stops proton activity, whereas the activity is restarted if larger amounts of adsorbate are present. On the basis of density functional theory calculations for ice slabs, these observations are rationalized by the existence of traps strongly binding hydroxide ions both at the surface and in the ice interior. These strongly binding sites stop proton mobility by immobilization of hydroxide ions; however, in the presence of an abundance of OH—, the deepest traps are saturated and thus the proton activity is restored. A rather broad energy distribution is calculated for the hydroxide located at different lattice sites.
机译：使用计算方法和同位素交换实验研究了氢氧根离子在水冰I中质子迁移率中的作用。实验观察到在冰纳米颗粒表面上的碱性吸附物对质子活性的强烈影响。用碱吸附剂对冰表面进行微量掺杂会停止质子活性，而如果存在大量吸附剂，则该活性会重新开始。根据对冰块的密度泛函理论计算，通过在表层和内部结冰中均存在与氢氧离子牢固结合的阱，可以合理化这些观察结果。这些强结合位点通过固定氢氧根离子来阻止质子迁移。然而，在大量的OH-存在下，最深的陷阱被饱和，因此质子活性得以恢复。对于位于不同晶格位置的氢氧化物，计算出相当宽泛的能量分布。

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