Abstract

The potential energy surface (PES) of the elementary catalytic cycle of hydrogenation of magnesium clusters doped with transition metals (L = Ti, V, Cr, Mn, Fe, Co), Mg₁₇L + H₂, has been calculated by the density functional theory method. Stationary points of the PES corresponding to local minima of intermediates and transition states along the minimum energy reaction path have been determined. The energies, geometries, and spectroscopic parameters of the stationary points have been calculated. Trends in the catalytic activity of dopants in the series of 3d metals have been studied. The results are compared with the data of previous DFT calculations of the catalytic cycle of hydrogenation Al₁₂L + H₂ for similar reactions of aluminum clusters with the same dopants L.

中文翻译：

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H 2分子与3d金属掺杂的Mg 17 L镁团簇加成反应的理论模型

摘要

通过密度计算了掺杂过渡金属（L = Ti，V，Cr，Mn，Fe，Co），Mg ₁₇ L + H ₂的镁簇的氢化基本催化循环的势能面（PES）。功能理论方法。已经确定了沿最小能量反应路径对应于中间体的局部最小值和过渡态的PES固定点。已计算出固定点的能量，几何形状和光谱参数。研究了3d系列金属中掺杂剂催化活性的趋势。将结果与以前的DFT加氢Al ₁₂ L + H ₂催化循环的计算数据进行比较 对于具有相同掺杂剂L的铝团簇的相似反应