The applicability of gallium-based liquid metal alloy has been limited by the oxidation problem. In this paper, we report a simple method to remove oxide layer on surface such recover its nonwetting characteristics, using hydrochloric acid (HCl) vapor. Through HCl vapor treatment, successfully restored characteristics and suppressed viscoelasticity. We analyzed change chemistry before after treatment X-ray photoelectron spectroscopy (XPS) low-energy ion-scattering (LEIS). Results showed that...

The formation of octadecylphosphonic acid (ODPA) self-assembled monolayers (SAMs) and their stability in water has been studied on four distinctly different aluminum oxide surfaces. aim was to improve the understanding state binding between phosphonic surface how this interaction depends structure termination surface. Single crystalline Al(2)O(3)(0001) Al(2)O(3)(1102) surfaces were compared amorphous passive films physical vapor deposited (PVD) gold. adsorbed from ethanol solution,...

Typical coatings incorporate organic groups as carrier of hydrophobicity and polar at the solid interface, which are weak points in interaction with water. In contrast, REOs shielded from interactions environment.

The unusual uptake behavior and preferential adsorption of CO(2) over N(2) are investigated in a flexible metal-organic framework system, Zn(2)(bdc)(2)(bpee), where bpdc = 4,4'-biphenyl dicarboxylate bpee 1,2-bis(4-pyridyl)ethylene, using Raman IR spectroscopy. results indicate that the interaction with induces twisting one its ligands, which is possible because type connectivity carboxylate end group ligand to metal center specific framework. flexibility pillars allows structure respond...

Tailoring of oxide chemistry on aluminum by means low-pressure water and argon plasma surface modification was performed to influence the kinetics self-assembly process octadecylphosphonic acid monolayers. The plasma-induced studied in situ FTIR reflection-absorption spectroscopy (IRRAS). Ex IRRAS X-ray photoelectron were applied for analysis adsorbed self-assembled variation hydroxide ratio led different adsorption phosphonic from dilute ethanol solutions as measured a quartz crystal...

Abstract Monolayer doping (MLD) is a promising technique for creating ultra shallow junctions (USJs). Here, novel self assembled monolayer (SAM) grafting proposed through single oxygen atom capable of MLD. Consequently, this approach can use simple forms alkylphosphonic acids and avoid carbon contamination altogether during the process. In paper, density functional theory (DFT) used to explore way how acid molecules in just one chemical step be grafted on H‐terminated Si(111). A maximum...

Phosphonic acid monolayers are being considered as versatile surface modification agents due to their unique ability attach surfaces in different configurations, including mono-, bi-, or even tridentate arrangements. Tethering by aggregation and growth (T-BAG) of octadecylphosphonic (ODPA) on silicon oxide has proven be a robust method establish strong chemical bond. However, it requires long processing time (> 48 h) that is substantial drawback for industrial applications. We demonstrate...

We present a novel approach to produce composite of the HKUST-1 metal-organic framework (MOF) and graphene, which is suited for fabrication monolithic coatings solid substrates. In order avoid degradation graphene electrical properties resulting from chemical functionalization (e.g., oxidation yielding oxide, GO), commercial, nonmodified was utilized. The one-pot synthesis moldable material allows controllable loading tuning porosity. Potentially, this facile can be transferred other MOF...

Abstract Kaolins and clays are important raw materials for production of supplementary cementitious geopolymer precursors through thermal activation by calcination beyond dehydroxylation (DHX). Both types clay contain different polytypes disordered structures kaolinite but little is known about the impact layer stacking dioctahedral 1:1 silicates on optimum conditions following reactivity with alkaline solutions. The objective present study was to improve understanding in investigating...

Graphene-based materials are considered excellent candidates to implement cementitious nanocomposites due their mechanical properties. This paper presents a comprehensive interface interaction that ends up with computing the elastic properties for four models of C–S–H gel, taking tobermorite 14 Å as an example, reduced graphene oxide (rGO) form reinforced (tobermorite) within density functional theory. We found upon relaxing model structures, dissociation hydroxyl groups from hydroxyl/rGO...

The adsorption of water monomers, small clusters, and thin films on $\ensuremath{\alpha}{\text{-Al}}_{2}{\text{O}}_{3}(0001)$ surfaces is studied by density-functional theory. For the metal-terminated surface, calculations favor dissociative for low coverages formation hexagons alternating dissociatively molecularly adsorbed monomers water-rich conditions. calculated energy per molecule decreases from about 1.5 eV single molecules to 1.2 in very good agreement with our temperature programmed...

Chemical functionalization of semiconductor surfaces, particularly silicon oxide, has enabled many technologically important applications (e.g., sensing, photovoltaics, and catalysis). For such processes, hydroxyl groups terminating the oxide surface constitute primary reaction sites. However, their reactivity is often poor, hindering as phosphonation requiring a lengthy postprocessing annealing step at 140 °C with poor control bonding geometry. Using novel oxide-free featuring well-defined...

In this paper, we report about the influence of chemical potential water on carbonation reaction wollastonite (CaSiO3) as a model surface cement and concrete. Total energy calculations based density functional theory combined with kinetic barrier predictions nudge elastic band method show that exposure water-free to CO2 results in barrier-less carbonation. reacts oxygen forms carbonate (CO32–) complexes together major reconstruction surface. The comes standstill after one monolayer has been...

Graphene is a two-dimensional material, with exceptional mechanical, electrical, and thermal properties. Graphene-based materials are, therefore, excellent candidates for use in nanocomposites. We investigated reduced graphene oxide (rGO), which produced easily by oxidizing exfoliating graphite calcium silicate hydrate (CSHs) composites, cementitious materials. The density functional theory was used to study the binding of moieties, on rGO surface (e.g., hydroxyl-OH/rGO epoxide/rGO groups),...

This paper investigates the impact of varying humidity conditions on carbonation depth in hardened cement paste using a 3-dimensional microscale kinetic Monte Carlo (kMC) approach. The kMC algorithm effectively simulates process by capturing interplay between CO2 diffusion and relative at microscale, providing insights into macro trends that align with historical models. study reveals maximum is achieved levels 55 65%, where balance water optimized. At lower (<55%), observed. Conversely,...

Barrier properties of self-assembled octadecylphosphonic acid (ODPA) monolayers on plasma-modified oxyhydroxide-covered aluminum surfaces were analyzed by means in situ photoelastic modulated infrared reflection absorption spectroscopy (PM-IRRAS). The surface hydroxyl density prior to ODPA adsorption was increased a low-temperature H(2)O-plasma treatment. Adsorption isotherms H(2)O monolayer (SAM) modified comparison bare oxide covered showed that the SAM leads strongly reduced amount...

Deposition of thin films and grafting organic molecules on semiconductor surfaces, particularly oxide are widely studied as means passivation functionalization for a variety applications. However, silicon is challenging, the currently used (silanes phosphonates) do not form layers that stable in aqueous environments present challenges during process. For instance, chemical phosphonates requires high temperature (140 °C) to perform. Modification SiO(2) surfaces with metal oxides an attractive...

Total-energy calculations based on density-functional theory are combined with ab initio thermodynamics to better understand the pH-value-dependent water–wollastonite(001) (CaSiO3) interaction. The truncation of wollastonite(001) is found lead nearly negligible ionic relaxation respect bulk geometry. thermodynamic ground state for low water coverage gives rise a molecular adsorption energy about 2 eV and features coexisting Si–OH Ca–OH groups at surface. per molecule decreases 1.4 increasing...

Building and construction industries are at the same time backbone driving force of our modern society. Nearly all technical infrastructure today is based on cement-based materials. Detailed spectroscopic investigations model reactions well-defined mineral substrates under UHV conditions largely lacking, thus prohibiting a validation theoretical methods. Even simple chemical processes poorly understood. As result, rational design anticorrosion strategies virtually impossible. In this...

The most prominent phase of hydrated cement paste, as a model for calcium silicate hydrate (CSH) gel, is tobermorite with varying Ca/Si ratios. In the present work, carbon monoxide (CO) gas introduced onto surface at 62 K. experimental results from infrared spectroscopy reveal chemical reaction CO tobermorite, leading to formation carbonate (CO32–), which adsorbed on surface. This driven by dissociation crystal water incorporated in structure. spectroscopy, saturation this growth process...