Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (5): 1175-1182.doi: 10.3866/PKU.WHXB201602221

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A Theoretical Study on the Reactivity and Charge Effect of PtRu Clusters toward Methanol Activation

Jun-Feng ZHAO,Xiao-Li SUN,Xu-Ri HUANG,Ji-Lai LI*()   

  • Received:2015-10-06 Published:2016-05-07
  • Contact: Ji-Lai LI
  • Supported by:
    the National Key Basic Research Program of China (973)(2012CB932800);National Natural Science Foundation of China(21103064);National Natural Science Foundation of China(21473070)


Density functional theory (DFT) calculations were performed to gain mechanistic insight into the methanol C―H and O―H bond activations mediated by ruthenium-doped platinum cationic clusters [PtnRum]+ (m + n = 3, n ≥ 1). The charge effect on the reactivity has been elucidated. Calculations show that positive charge is evenly distributed on the three Pt atoms of the [Pt3]+ cluster, while in the Ru-doped clusters, positive charge is mainly distributed on the Ru atom(s). The reactivity of [PtnRum]+ is significantly greater than neutral [PtnRum] during the initial C―H bond cleavage, while only [Pt3]+ exhibits greater reactivity than [Pt3] in the course of O―H bond cleavage. This study may aid in deeper understanding of C―H/O―H bond activations mediated by metal clusters.

Key words: Density functional theory, Methanol, Bond activation, Charge, Reactivity


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