Adsorption of Benzene on the RuO2(110) Surface

被引：9

作者：

Kim, Hyeong-Seok D. ^{[1
]}

Yang, Jing ^{[1
]}

Qi, Yubo ^{[1
]}

Rappe, Andrew M. ^{[1
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 03期

基金：

美国国家科学基金会;

关键词：

HETEROGENEOUS CATALYSIS; RUTHENIUM DIOXIDE; OXIDATION; RUO2; CO;

D O I：

10.1021/acs.jpcc.6b08236

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 kuO(2)(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 adorption simulations, we describe a model that can provide guidance for realistic situations.

引用

页码：1585 / 1590

页数：6

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