Monolayer and multilayer adsorption of water on Ru(001)

1981 ◽  
Vol 75 (11) ◽  
pp. 5556-5572 ◽  
Author(s):  
P. A. Thiel ◽  
F. M. Hoffmann ◽  
W. H. Weinberg
Keyword(s):  
Multilayer Adsorption ◽  
Adsorption Of Water

scholarly journals Pickett Equation for the Description of Adsorption on Arbitrary Surfaces

2020 ◽  
Vol 4 (2) ◽  
pp. 17
Author(s):  
Volodymyr V. Kutarov ◽  
Eva Schieferstein ◽  
Shanath A. A. Jayaweera
Keyword(s):  
Fractal Dimension ◽  
Water Vapor ◽  
Coal Sample ◽  
Lunar Regolith ◽  
Theoretical Models ◽  
Multilayer Adsorption ◽  
Topological Approach ◽  
Adsorption Of Water ◽  
Adsorption Of Gases ◽  
Adsorption Of Water Vapor

The theory of multilayer adsorption of gases, namely the Pickett equation, has been developed to the case of adsorption on arbitrary surfaces in a molecular and a topological approach. We present the prediction of the fractal dimension for the surface of an adsorbent and for the set of interfaces generated by the growing of layers. The theoretical models correctly predict quantities and qualitative features of the experiment for two systems: adsorption of water vapor (T = 298 K) on the sample of lunar regolith and of nitrogen (T = 77 K) on a coal sample.

Multilayer adsorption of water at a rutile TiO2(110) surface: Towards a realistic modeling by molecular dynamics

2004 ◽  
Vol 121 (8) ◽  
pp. 3722-3726 ◽  
Author(s):  
Andreas Kornherr ◽  
Doris Vogtenhuber ◽  
Matthias Ruckenbauer ◽  
Raimund Podloucky ◽  
Gerhard Zifferer
Keyword(s):  
Molecular Dynamics ◽  
Multilayer Adsorption ◽  
Rutile Tio2 ◽  
Realistic Modeling ◽  
Adsorption Of Water

Multilayer adsorption of water on NiO(100) at 120 and 143K

2000 ◽  
Vol 454-456 ◽  
pp. 183-190 ◽  
Author(s):  
R. Reissner ◽  
M. Schulze
Keyword(s):  
Multilayer Adsorption ◽  
Adsorption Of Water

Erratum: Monolayer and multilayer adsorption of water on RU(001) [J. Chem. Phys. 75, 5556 (1981)]

1982 ◽  
Vol 77 (4) ◽  
pp. 2220-2220
Author(s):  
P. A. Thiel ◽  
F. M. Hoffmann ◽  
W. H. Weinberg
Keyword(s):  
Chem Phys ◽  
Multilayer Adsorption ◽  
Adsorption Of Water

Thermodynamic aspects in the adsorption of polynuclear aromatic hydrocarbons on chrysotile and silica – possible relation to synergistic effects in lung toxicity

1989 ◽  
Vol 67 (2) ◽  
pp. 289-296 ◽  
Author(s):  
Jeanine Fournier ◽  
Bice Fubini ◽  
Vera Bolis ◽  
Henri Pezerat
Keyword(s):  
Adsorption Mechanism ◽  
Organic Molecules ◽  
Synergistic Effects ◽  
Polynuclear Aromatic Hydrocarbons ◽  
Cigarette Smoke Exposure ◽  
Multilayer Adsorption ◽  
Lung Cancers ◽  
Adsorption Of Water ◽  
Ionic Solid ◽  
Covalent Solid

This study is to compare the adsorption of phenanthrene — a polynuclear aromatic hydrocarbon — (apolar molecule) and water (polar molecule) on chrysotile, a mainly ionic solid and on one silica (Aerosil), a covalent solid. The adsorption of water shows that the adsorption capacity and the interaction energies are much higher for chrysotile than for silica. With phenanthrene, the adsorption mechanism on these two materials is very different: on chrysotile — a solid with a surface having a basic character — there is a multilayer adsorption, with lateral interactions between PAH molecules vertically oriented with regard to solid surface, whereas on silica (acidic solid), the PAH molecules are adsorbed flat and form only one layer. Chrysotile turns out to be a much more powerful adsorbent than silica towards both polar molecules and apolar molecules. The calorimetric data concerning the adsorption of phenanthrene on chrysotile in xylene reveal three thermal stages, showing the influence of preadsorbed water and solvent and permit to propose a model of adsorption mechanism. The formation of multilayers of phenanthrene on chrysotile converts its marked hydrophilic surface into a hydrophobic one which may act as a carrier of organic molecules and slowly release them into the biological medium. These phenomena may provide a possible interpretation for some synergistic effects concerning lung cancers observed after asbestos and cigarette-smoke exposure. Keywords: adsorption, phenanthrene, chrysotile, silica, water.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

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