Quantum-Chemical Modeling of Gas-Phase Adsorption of the Hydroxyl Radical on IB Metal Clusters Men (n = 2-8)

A. A. Doroshenko; I. V. Nechaev; A. V. Vvedenskii

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Quantum-Chemical Modeling of Gas-Phase Adsorption of the Hydroxyl Radical on IB Metal Clusters Men (n = 2-8)

机译：IB金属团簇上羟基自由基对气相吸附的量子化学建模（n = 2-8）

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The structure of the most stable Men clusters and MenOH complexes (Me = Cu, Ag, Au; n = 2-8) was calculated using the density functional theory. The enthalpy and Gibbs energy of the interaction of OH? with metal clusters were calculated. It was shown that the hydroxyl radical is predominantly adsorbed into the bridge position on the metal IB clusters. During the adsorption of the hydroxyl radical, the frequency and intensity of the stretching vibrations of the O-H bond increased relative to the corresponding values for the isolated state; the frequency shift changed in the series Ag < Cu < Au.

机译：使用密度泛函理论计算了最稳定的Men团簇和MenOH配合物（Me = Cu，Ag，Au; n = 2-8）的结构。 OH相互作用的焓和吉布斯能量用金属簇计算。结果表明，羟基自由基主要吸附在金属IB团簇的桥位上。在羟基自由基的吸附过程中，O-H键的拉伸振动的频率和强度相对于孤立状态的相应值有所增加。 Ag

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《Russian Journal of Physical Chemistry》 |2014年第9期|共8页
作者
A. A. Doroshenko; I. V. Nechaev; A. V. Vvedenskii;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
metal IB clusters; hydroxyl radical; IR spectra.;

机译：金属IB簇;羟基自由基;红外光谱;

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1. Quantum-Chemical Modeling of Gas-Phase Adsorption of the Hydroxyl Radical on IB Metal Clusters Men (n = 2-8) [J] . A. A. Doroshenko, I. V. Nechaev, A. V. Vvedenskii Russian Journal of Physical Chemistry . 2014,第9期

机译：IB金属团簇上羟基自由基对气相吸附的量子化学建模（n = 2-8）
2. Gas-Phase Hydroxyl Radical Generation by the Surface Reactions over Basic Metal Oxides [J] . Suguru Noda, Masateru Nishioka, Azuchi Harano, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第17期

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Quantum-Chemical Modeling of Gas-Phase Adsorption of the Hydroxyl Radical on IB Metal Clusters Men (n = 2-8)

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