Abstract

Gold octamers (Au 8 ) bound to oxygen-vacancy F-center defects on Mg(001) are the smallest clusters to catalyze the low-temperature oxidation of CO to CO 2 , whereas clusters deposited on close-to-perfect magnesia surfaces remain chemically inert. Charging of the supported clusters plays a key role in promoting their chemical activity. Infrared measurements of the stretch vibration of CO adsorbed on mass-selected gold octamers soft-landed on MgO(001) with coadsorbed O 2 show a red shift on an F-center–rich surface with respect to the perfect surface. The experiments agree with quantum ab initio calculations that predict that a red shift of the C–O vibration should arise via electron back-donation to the CO antibonding orbital.

Keywords

Antibonding molecular orbitalChemistryAb initioCatalysisVacancy defectCrystallographyOxygenDensity functional theoryCluster (spacecraft)AdsorptionInfraredPhysical chemistryChemical physicsComputational chemistryElectronAtomic orbitalPhysicsOrganic chemistry

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Publication Info

Year
2005
Type
article
Volume
307
Issue
5708
Pages
403-407
Citations
1412
Access
Closed

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Cite This

Bokwon Yoon, Hannu Häkkinen, Uzi Landman et al. (2005). Charging Effects on Bonding and Catalyzed Oxidation of CO on Au <sub>8</sub> Clusters on MgO. Science , 307 (5708) , 403-407. https://doi.org/10.1126/science.1104168

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DOI
10.1126/science.1104168