Charge reordering of MgO (1 0 0) surface by Sn cluster deposition: Implications for heterogeneous catalysis

[Display omitted] •Small Snn(n = 1–6, 10) cluster anchored on catalytically relevant MgO(1 0 0) substrate.•Sn-Sn interaction is found to be stronger than Snn-MgO interaction and this helps in retaining the gas phase motif during interaction.•In contrast to gold cluster which previously have been known for pulling charge from MgO, tin clusters provides electronic charge to surface,•Sn cluster reciprocate relatively higher reconstruction and reordering of charge on MgO Surface.•Charge reordering on the MgO (1 0 0) surface after deposition of Sn6 cluster.•Polarity variance along the MgO surface endorses its implication in heterogeneous catalysis. Catalysis with cluster-substrate complex materials has relevance for fundamental understanding and technological applications. Present work reports a systematic DFT study on Snn (n = 1–6, 10) cluster adsorbed on catalytically relevant MgO(1 0 0) substrate. Results reveal that Sn-Sn interaction is stronger than Snn-MgO interaction which helps in retaining gas phase motif during interaction. While smaller size tin clusters maximizes interaction with perfect MgO(1 0 0) surface through parallel orientation (more number of bond with surface atoms), larger cluster anchors on surface by single Sn-O bond only. Adsorption form of Sn cluster on perfect MgO surface are different from those reported in literature for gold cluster. Whilst gold cluster has been known for pulling charge from MgO, tin clusters provides electronic charge to MgO surface. Sn cluster reciprocate relatively higher reconstruction in MgO substrate due to charge transfer from adsorbate to substrate. This lead to significant reordering of electronic charge in MgO surface and induces variance in charge polarity across slab. Variance of charge polarity was reaffirmed by different adsorption behavior of water molecule across slab. Since ionic liquids has huge implications in catalyzing a solution phase reaction due to their polarity effect, likewise observed polarity variance along MgO surface endorses its implication in heterogeneous catalysis.