Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field

详细信息    查看全文

• 作者：Teng Zhang ; Qingzhong Xue ; Meixia Shan ; Zhiyong Jiao ; Xiaoyan Zhou ; Cuicui Ling ; Zifeng Yan
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：September 20, 2012
• 年：2012
• 卷：116
• 期：37
• 页码：19918-19924
• 全文大小：451K
• 年卷期：v.116,no.37(September 20, 2012)
• ISSN：1932-7455

文摘

The interaction between oxygen molecule (O₂) and metal-doped graphene has always been a heated discussed issue because O₂ plays an important role in the graphene-based gas-storage materials, sensing platforms, and catalysts. In this article, the effect of an external electric field on the interaction between O₂ and Au-doped graphene is studied using density-functional theory (DFT) calculations. The simulations show that O₂ vertically moves away from Au-doped graphene substrate under a positive electric field, whereas under a negative electric field, accompanied by the vertical pushing out movement, O₂ also moves toward the specific Au atom horizontally. Besides, the adsorption energy (E_ad) of O₂ is dramatically changed with electric field. A negative electric field strengthens the interaction between O₂ and Au-doped graphene substrate, resulting in an enhanced E_ad; the corresponding O鈥揙 distance (d_O鈥揙) is also elongated, while E_ad is decreased and d_O鈥揙 is shortened under a positive electric field. Because d_O鈥揙 of the adsorbed O₂ correlates with its catalytic activation, the findings can provide a new avenue to tune the O₂ adsorption process onto Au-doped graphene substrate and may be useful in the future applications of graphene-based nanocatalyst.