Adsorption of Benzene on the RuO2(110) Surface

2016/12/09 by Hyeong-Seok D. Kim, Kim, Hyeong-Seok D., Jing Yang +5
Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1612.02890

arxiv created 2016/12/09 · openalex publication_date 2016/12/09 · arxiv updated 2016/12/12 · openalex created_date 2019/06/27 · openalex updated_date 2026/07/28

Abstract

Hydrocarbon tribopolymer, a type of polymer formed due to friction between surfaces, is a major impediment to the development of micro- and nanoelectromechanical systems (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 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.

Citations

• Generalized Gradient Approximation Made Simple
• Special points for Brillouin-zone integrations
• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Accurate description of van der Waals complexes by density functional theory including empirical corrections

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