水溶液金属电极上的溶剂化
Solvation at Aqueous Metal Electrodes
摘要：
我们提出了一个模型水电极界面的溶剂化性质的研究。我们研究的暴露电极强烈结合水，并具有紧密堆积的结晶表面，其模板在界面附近形成有序的水吸附层。我们发现，这些有序的水结构，促进集体反应的溶质的存在下，相关的大的长度尺度和跨越长的时间尺度。具体而言，我们表明，邻近的有序吸附层的液态水形成一个软的，液体-蒸汽样的界面，伴随表现出的疏水性。吸附层配置中的时间缺陷在界面的不同区域吸引疏水物质的程度上产生动态异质性。吸附层缺陷的结构和异质动力学取决于底层有序金属表面的几何形状。对于100和111表面，动力学不均匀性在长于纳秒的时间上松弛。随着分析与这些影响相关的时间尺度，我们强调电解和铂的特定催化效率的影响。
英文摘要：
We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the interface. We find that these ordered water structures facilitate collective responses in the presence of solutes that are correlated over large lengthscales and across long timescales. Specifically, we show that the liquid water adjacent to the ordered adlayers forms a soft, liquid-vapor-like interface with concomitant manifestations of hydrophobicity. Temporal defects in the adlayer configurations create a dynamic heterogeneity in the degree to which different regions of the interface attract hydrophobic species. The structure and heterogeneous dynamics of the adlayer defects depend upon the geometry of the underlying ordered metal surface. For both 100 and 111 surfaces, the dynamical heterogeneity relaxes on times longer than nanoseconds. Along with analyzing time scales associated with these effects, we highlight implications for electrolysis and the particular catalytic efficiency of platinum.
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