First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

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• 作者：S.F. Li ; Xinlian Xue ; Pinglin Li ; Xinjian Li and Yu Jia
• 关键词：DFT calculations ; O₂ ; Adsorption ; Surface ; Orbital hybridization
• 刊名：Physics Letters A
• 出版年：2006
• 出版时间：10 April 2006
• 年：2006
• 卷：352
• 期：6
• 页码：526-530
• 全文大小：217 K

文摘

The adsorption of O₂ on Ba(110) surface is studied with first-principles calculations based on density functional theory. Our calculations predict that O₂ may prefer to dissociative adsorption on Ba(110) surface without obvious barrier. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O₂ orbitals and the d states of Ba(110) surface may play an important role in the dissociation adsorption.