首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Adsorption of Ethanediamine on Colloidal Silver: A Surface-Enhanced Raman Spectroscopy Study Combined with Density Functional Theory Calculations
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Adsorption of Ethanediamine on Colloidal Silver: A Surface-Enhanced Raman Spectroscopy Study Combined with Density Functional Theory Calculations

机译:乙二胺在胶体银上的吸附:结合密度泛函理论计算的表面增强拉曼光谱研究

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The adsorption of ethanediamine on the colloidal silver surface has been studied by means of surface-enhanced Raman spectroscopy (SERS) combined with density functional theory (DFT) calculations. It is deduced from the SERS results that ethanediamine adsorbs on colloidal silver via its two N atoms. The calculation results suggest that the two N atoms of ethanediamine are bound to the same silver atom rather than different silver sites and ethanediamine prefers to absorb on the positively charged sites. Charge transfer between ethanediamine and the silver surface was probed by using SCN- as the probe molecule. The CN stretching mode of SCN- adsorbed on a silver surface shifts from 2133 down to 2120 cm~(-1) in the presence of ethanediamine, indicating that the charge transfer is from ethanediamine to the silver surface, which is further confirmed by DFT calculations. The ethanediamine adsorption mechanism on silver may shed light on the asymmetric catalysis involving 1,2-diamine ligands coordinated on transition metals.
机译:通过表面增强拉曼光谱(SERS)结合密度泛函理论(DFT)计算,研究了乙二胺在胶体银表面的吸附。从SERS结果推论出乙二胺通过其两个N原子吸附在胶体银上。计算结果表明,乙二胺的两个N原子与相同的银原子键合,而不是与不同的银原子键合,乙二胺更喜欢在带正电的位置吸收。通过使用SCN-作为探针分子来探测乙二胺和银表面之间的电荷转移。在乙二胺存在下,吸附在银表面的SCN-的CN拉伸模式从2133下降到2120 cm〜(-1),表明电荷从乙二胺转移到银表面,这通过DFT计算进一步证实。乙二胺在银上的吸附机理可能有助于涉及过渡金属配位的1,2-二胺配体的不对称催化。

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