Adsorption of Benzene on the RuO₂(110) Surface

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 (C 6 H 6 ) on the RuO 2 (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 RuO 2 (110) and all the possible adsorption sites for benzene. We find that adsorption of benzene on O-poor RuO 2 (110) via C-Ru bonds is stronger than adsorption on the O-rich RuO 2 (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.

Highly Efficient Ambient Temperature CO2 Photomethanation Catalyzed by Nanostructured RuO2 on Silicon Photonic Crystal Support

“…Additionally, the RuO 2 (110) surface is the most common and thermodynamically most stable surface among the RuO 2 surfaces. [75][76][77][78] In the DFT analysis, a seven-layer slab geometry of the most common orientation (110) of RuO 2 surface with a vacuum layer of about 20 Å was chosen, further sandwiched by the semi-infinite vacuum called the effective screening medium (ESM). The modeled system is a continuous layer, about 10 Å in thickness, which represents a nanoscale film, and captures the behavior of nonedge nanocrystal regions, which form the majority of the surface area.…”

“…We have chosen the RuO 2 (110) surface in our DFT simulations because the high‐resolution transmission electron microscopy (HRTEM) image of the ncRuO 2 revealed that the RuO 2 (110) is the dominant exposed surface (Figure S11, Supporting Information). Additionally, the RuO 2 (110) surface is the most common and thermodynamically most stable surface among the RuO 2 surfaces . In the DFT analysis, a seven‐layer slab geometry of the most common orientation (110) of RuO 2 surface with a vacuum layer of about 20 Å was chosen, further sandwiched by the semi‐infinite vacuum called the effective screening medium (ESM).…”

Interaction between Ruthenium Oxide Surfaces and Water Molecules. Effect of Surface Morphology and Water Coverage

“…The chosen functional was the PBE exchange correlation GGA functional . This functional is the most commonly used for studying RuO 2 and correctly describes its conducting nature. ,− ,,,, The D2 Grimme’s dispersion correction was included in all slab calculations since it is essential to properly describe water adsorption and hydrogen bonding . Test calculations with the most recent D3 correction for dispersion were also performed with the aim of analyzing the influence of the Grimme’s parametrization in the adsorption energies and the relative stabilities between the H 2 O and the OH – /H + deprotonated structures.…”