Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

  • M. N. Golosnaya
  • D. A. PichuginaEmail author
  • N. E. Kuz’menko
Original Research


The structure and reactivity of rhombic Au4 cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O2 were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O2 and forms peroxide [O2Au4(dmmp)2(С ≡ CCH3)2]2+ complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au–P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation.


Gold clusters Ligands Density functional theory O2 CO Catalysis CO oxidation 


Funding information

The present work was supported by the Russian Foundation for Basic Research Grant N 17-03-00962.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2019_1292_MOESM1_ESM.docx (54 kb)
ESM 1 (DOCX 53 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryM.V. Lomonosov Moscow State UniversityMoscowRussian Federation

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