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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps
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Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps

机译:通过一维水链吸附在金属台阶上的质子线

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摘要

The process of proton transfer is here analyzed for one-dimensional water chains adsorbed on metallic steps. When the water chain contains a hydronium and a hydroxyl ion, two different mechanisms are possible, depending on the metal substrate. On coinage metals (Ag, Au), recombination is observed through a spontaneous Grotthuss mechanism. On more reactive surfaces (Pd and Pt), the hydronium ion is unstable and releases a proton that adsorbs onto the metal, leaving the negatively charged OH-unbalanced. In this case, the negative charge can be transferred along the wire with very low activation barriers.
机译:本文分析了质子转移过程中吸附在金属台阶上的一维水链。当水链包含水合氢原子和氢氧根离子时,取决于金属基质,可能有两种不同的机理。在造币金属(Ag,Au)上,通过自发的Grotthuss机制观察到重组。在更具反应性的表面(Pd和Pt)上,水合氢离子不稳定并释放出质子,该质子吸附到金属上,使带负电荷的OH不平衡。在这种情况下,负电荷可以沿导线以极低的激活势垒转移。

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