01933nas a2200157   4500008004100000022001400041245011000055210006900165260007100234300001600305490000800321520128500329100001701614700001601631856012801647       2014                        eng d  a1932-744700aHydrogen atom chemisorbed gold clusters as highly active catalysts for oxygen activation and co oxidation0 aHydrogen atom chemisorbed gold clusters as highly active catalys  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcDEC  a30057-300620 v1183 a<p>Using oxygen activation and carbon monoxide oxidation as a probe, we have carried out density functional theory (DFT) calculations to investigate the effect of hydrogen atom chemisorption on the reactivity and catalytic activity of gold nanoclusters. In the present work, we particularly focus on the closed shell neutral Au-n (n = 2, 4, 6, 8) gold clusters which are reported to be chemically inert and catalytically less active. The results confirm that the hydrogen atom chemisorption activates the inert clusters, thereby leading to enhanced binding and activation of the O-2 molecule. A significant amount of increase in the O-O and decrease in the Au-O bond lengths together with a pertinent red shift in the O-O stretching frequencies clearly indicates the stronger binding and activation of oxygen molecule in the case of AunH clusters. Further, our results reveal that the hydrogen atom chemisorbed gold clusters are catalytically more active with low activation barriers for the CO oxidation reaction compared to the parent less active closed shell gold clusters. Thus, in short the current theoretical observation provides key inputs for enhancing the reactivity and catalytic activity of inert gold clusters through the adsorption of a small atom or a molecule.</p>1 aManzoor, Dar1 aPal, Sourav  uhttps://library.ncl.res.in/content/hydrogen-atom-chemisorbed-gold-clusters-highly-active-catalysts-oxygen-activation-and-co