Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Role of Carbon Support for Subnanometer Gold-Cluster-Catalyzed Disiloxane Synthesis from Hydrosilane and Water

Role of Carbon Support for Subnanometer Gold-Cluster-Catalyzed Disiloxane Synthesis from Hydrosilane and Water
Ayan Datta, Rameswar Bhattacharjee
We studied the mechanism for the formation of disiloxane from hydrosilane precursor using plane-wave density functional theory (DFT). Si–O–Si bond linkage of disiloxane is an essential framework of many useful materials. The reactions are catalyzed by the presence of subnanometer Au cluster on graphitic support. Graphene support lowers the energy barrier of the rate-limiting O–H bond activation of water by ∼4.0–9.0 kcal/mol. The rate-limiting step is shown to be accelerated by the presence of defects in graphene support. Such high activity of Au cluster over carbon support is attributed to the enhanced charge transfer from cluster to the adsorbed substrate in the presence of the support. Regeneration of the catalyst through dehydrogenation of H2 from (H2)Aun···Gn is shown to be facile.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04419

DOI: 10.1021/acs.jpcc.7b04419

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