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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Sodium Halide Adsorption and Water Structure at the alpha-Alumina(0001)/Water Interface
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Sodium Halide Adsorption and Water Structure at the alpha-Alumina(0001)/Water Interface

机译：α-氧化铝（0001）/水界面处的卤化钠吸附和水结构

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摘要

Alumina is one of the most abundant minerals and has a wide range of industrial applications, with catalysis as one of the most important. Of particular relevance for catalysis is the structure of the mineral/water interface. In this work, water structure and sodium halide adsorption at the neutral alpha-alumina(0001)/water interface are investigated using molecular dynamics simulations. This work demonstrates the accuracy of the chosen model of the alumina/water interface and shows that high charge density monovalent ions, such as Na+ and F-, have a strong affinity for the interface due to the specific pattern of alumina surface OH groups, such that the adsorbed ions displace waters that are hydrogen-bonded to the surface in their absence. A significant portion of the driving force for anion adsorption arises from surface bound Na+, which reverse the intrinsic surface dipole field and drive the accumulation of halides at the interface. The resulting electrolytic interfacial structure reorients water molecules as far as 1 nm from the surface. Although ion adsorption does not alter the global orientation of surface OH groups, it significantly affects their local geometry. This in turn may affect the reactivity of surface groups and thus play a role in chemical processes occurring at the interface.
机译：氧化铝是最丰富的矿物质之一，具有广泛的工业应用，作为最重要的催化。特别相关的催化是矿物/水界面的结构。在这项工作中，使用分子动力学模拟研究中性α-氧化铝（0001）/水界面处的水结构和卤化钠吸附。这项工作表明了氧化铝/水界面的所选择模型的准确性，并表明，由于氧化铝表面OH基团的特定图案，对界面具有很强的亲和力，如Na +和F-的高电荷密度一价离子对界面具有很强的亲和力吸附离子在缺失中移位氢键合到表面的水。阴离子吸附的有效部分的驱动力从表面结合的Na +产生，其反转内在表面偶极场并在界面处驱动卤化物的累积。所得的电解界面结构重新定位水分子，从表面到1nm。虽然离子吸附不会改变表面OH基团的全局取向，但它显着影响其局部几何形状。这又可能影响表面基团的反应性，从而在界面发生的化学过程中发挥作用。

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