Abstract
In present study, we focus on adsorption of CO and O2 gases over different trimetallic nanocluster. Among all trimetallic nanoclusters, copper occupied four coordinated sites and found to be nearly planer. The adsorption of carbon monoxide (CO) at these four coordinated sites drastically changes the structure of all the trimetallic nanoclusters. The adsorption trend of CO followed by all trimetallic nanoclusters is copper, gold and silver respectively. The anomalous behaviour arises due to the relativistic effect in the case of gold. The relativistic effect destabilizes the d-orbital and s-orbital. The destabilized d-orbital enhances the pi-back bonding. Unlike CO, the O2 adsorption at four coordinated Cu-sites does not bring as drastic changes in the geometry of the nanocluster as it in the case of CO adsorption at 4-coordinated Cu-site. In contrast, CO adsorbs on these nanoclusters as one atom on top of another (μ1η1-atop mode), whereas O2 exhibits three types of bonding-bridging mode, atop mode (- μ2η2 or μ2η1 - bridging mode or μ1η1-atop mode).
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