Active role of buried ultrathin oxide layers in adsorption of O-2 on Au films

作者：Quek Su Ying; Friend Cynthia M; Kaxiras Efthimios^*

来源：Surface Science, 2006, 600(17): 3388-3393.

DOI：10.1016/j.susc.2006.05.060

• density functional calculations
• gold
• titanium oxide
• catalysis
• interfaces
• heterostructures and thin film structure

Ultrathin oxide layers can exhibit special behavior by enabling the coupling of structural distortions and charge transfer beyond that allowed in the bulk. In this work, we show from first-principles calculations that ultrathin layers of titania, a prototypical oxide, are active in stabilizing adsorption of O-2 on Au overlayers. The adsorbed O-2 molecules induce charge redistribution in Au that penetrates to the Au-titania interface, which responds through structural distortions that lower the total energy of the system. We suggest that this effect may be of more general nature and useful in catalysis.

• 出版日期2006-9-1