Adsorption of Benzene on the RuO2(110) Surface

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• 作者：Hyeong-Seok D. Kim ; Jing Yang ; Yubo Qi ; Andrew M. Rappe
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 26, 2017
• 年：2017
• 卷：121
• 期：3
• 页码：1585-1590
• 全文大小：356K
• ISSN：1932-7455

文摘

Hydrocarbon tribopolymer, a type of polymer formed due to friction between surfaces, is a major impediment to the development of micro- and nanoelectromechanical system (MEMS/NEMS) devices for industrial application. Tribopolymer buildup can prevent MEMS and NEMS from making or breaking electrical contact. We describe the adsorption of benzene (C₆H₆) on the RuO₂(110) surface using density functional theory. This adsorption is an important initial step in the mechanism of hydrocarbon tribopolymer layer formation on MEMS and NEMS devices. The adsorption interaction is studied by considering three oxygen coverages of RuO₂(110) and all of the possible adsorption sites for benzene. We find that adsorption of benzene on O-poor RuO₂(110) via C–Ru bonds is stronger than adsorption on the O-rich RuO₂(110) via H–O bonds. For an in-depth study of the adsorption behavior, we include the van der Waals interaction for a holistic investigation. By incorporating the thermodynamic chemical potentials into the adsorption simulations, we describe a model that can provide guidance for realistic situations.