02006nas a2200169   4500008004100000022001400041245008700055210006900142260000900211300001400220490000800234520142600242100001701668700002601685700001601711856010901727       2014                        eng d  a1932-744700aEffect of silicon doping on the reactivity and catalytic activity of gold clusters0 aEffect of silicon doping on the reactivity and catalytic activit  cAPR   a7501-75070 v1183 a<p>Doping is known to be an excellent and simple way of catalyst design. Although notable progress has been made in understanding the reactivity and catalytic activity of gas-phase and supported gold clusters, very few studies have been carried out on the doped gold clusters. In the present work, we have carried out density functional theory calculations to investigate the effect of silicon doping on the reactivity and catalytic activity of gold nanoclusters. The present work particularly focuses on the adsorption and activation of molecular oxygen on the pristine and silicon-doped gold clusters. The results confirm that the silicon-doped Au7Si cluster shows considerable binding and activation of the O-2 molecule in comparison to the pristine Au-8 cluster as reflected in the relevant geometrical parameters (O-O and Au-O bond lengths) and O-O stretching frequency. However, silicon doping has no contrasting effect on the reactivity and catalytic activity of the Au-7 cluster. In addition to the stronger binding and activation of the O-2 molecule, the doped Au7Si cluster leads to a significant reduction in the activation barrier (0.57 eV) for the environmentally important CO oxidation reaction in contrast to the catalytically inactive pristine Au-8 cluster (1.22 eV). Thus, our results highlight the critical role of doping foreign impurities for future endeavors in the field of gold nanocatalysis.</p>
1 aManzoor, Dar1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/effect-silicon-doping-reactivity-and-catalytic-activity-gold-clusters